N-[(2R,3R)-2-ethoxy-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 566357
• Molecular Formular: C25H29N7O3
• Molecular Mass: 475.54286
• Monoisotopic Mass: 475.23318782
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CCn1cnnn1)cccc2
• InChI: InChI=1S/C25H29N7O3/c1-2-35-23-22(28-24(34)18-6-5-12-26-16-18)19-7-3-4-8-20(19)25(23)10-14-31(15-11-25)21(33)9-13-32-17-27-29-30-32/h3-8,12,16-17,22-23H,2,9-11,13-15H2,1H3,(H,28,34)/t22-,23+/m1/s1
• InChIKey: NOABFTOWLAUESU-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[3-(1H-tetrazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5379715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.52259064
• LogD (pH = 7.4): 0.5275788
• Log P: 0.52764314
• Molar Refractivity: 142.2716 cm^3
• Polarizability: 49.094948 Å^3
• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.37
• LOG S: -4.17
• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 5