N-[(2R,3R)-2-methoxy-1'-[4-(1H-pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 386597
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)c1ccc(n3nccc3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)n1cccn1)cccc2
• InChI: InChI=1S/C27H30N4O3/c1-3-23(32)29-24-21-7-4-5-8-22(21)27(25(24)34-2)13-17-30(18-14-27)26(33)19-9-11-20(12-10-19)31-16-6-15-28-31/h4-12,15-16,24-25H,3,13-14,17-18H2,1-2H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: LXVCRHDJZBFMLB-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[4-(1H-pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[4-(pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[4-(1H-pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8837512
• LogD (pH = 7.4): 2.8838072
• Log P: 2.8838086
• Molar Refractivity: 130.9936 cm^3
• Polarizability: 50.523983 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -6.18
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3