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

• ChemBase编号: 393628
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: C1(C(C1C(=O)N1CCC2(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]2OCC)cccc3)CC1)(C)C)(C)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)C1C(C1(C)C)(C)C)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-6-35-24-22(31-25(33)19-10-9-15-30-18-19)20-11-7-8-12-21(20)29(24)13-16-32(17-14-29)26(34)23-27(2,3)28(23,4)5/h7-12,15,18,22-24H,6,13-14,16-17H2,1-5H3,(H,31,33)/t22-,24+/m1/s1
• InChIKey: GCIOALDKUJUPHB-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.376727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1854637
• LogD (pH = 7.4): 3.1904538
• Log P: 3.1905184
• 摩尔折射率: 136.0433 cm^3
• 极化性: 52.871346 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3