N-[(2R,3R)-2-ethoxy-1'-(1H-indole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 863937
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)cc[nH]3)cccc2
• InChI: InChI=1S/C30H30N4O3/c1-2-37-27-26(33-28(35)22-6-5-14-31-19-22)23-7-3-4-8-24(23)30(27)12-16-34(17-13-30)29(36)21-9-10-25-20(18-21)11-15-32-25/h3-11,14-15,18-19,26-27,32H,2,12-13,16-17H2,1H3,(H,33,35)/t26-,27+/m1/s1
• InChIKey: WBSWQWUNAMHFIC-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(1H-indole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(1H-indole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(1H-indol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.479217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1844735
• LogD (pH = 7.4): 3.1894617
• Log P: 3.189526
• 摩尔折射率: 142.3537 cm^3
• 极化性: 55.29323 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 3.23
• LOG S: -7.01
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3