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编号: 566357
• 分子式: C25H29N7O3
• 平均质量: 475.54286
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[3-(1H-tetrazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.5379715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.52259064
• LogD (pH = 7.4): 0.5275788
• Log P: 0.52764314
• 摩尔折射率: 142.2716 cm^3
• 极化性: 49.094948 Å^3
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.17
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5