N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase ID: 453760
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)CCCn1cncn1)cccc2
• InChI: InChI=1S/C26H33N5O3/c1-2-16-34-24-23(29-25(33)19-9-10-19)20-6-3-4-7-21(20)26(24)11-14-30(15-12-26)22(32)8-5-13-31-18-27-17-28-31/h2-4,6-7,17-19,23-24H,1,5,8-16H2,(H,29,33)/t23-,24+/m1/s1
• InChIKey: ZFYKTANITJZXHS-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[4-(1,2,4-triazol-1-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• Synonyms: N-{(2R*,3R*)-2-(allyloxy)-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3157215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6956697
• LogD (pH = 7.4): 1.6959114
• Log P: 1.695915
• Molar Refractivity: 140.9272 cm^3
• Polarizability: 49.682995 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -4.69
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9