N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 545705
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)Cn1ncnc1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)Cn2cncn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-2-26-18-17(23-16(25)11-24-13-21-12-22-24)14-5-3-4-6-15(14)19(18)7-9-20-10-8-19/h3-6,12-13,17-18,20H,2,7-11H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: NLLHGPLRCIWWJA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8132958
• LogD (pH = 7.4): -2.1129568
• Log P: 0.40606064
• Molar Refractivity: 110.0936 cm^3
• Polarizability: 38.075825 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.72
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5