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

• ChemBase编号: 317311
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1c(cc(cc1)C)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1C)C)cccc2
• InChI: InChI=1S/C30H33N3O3/c1-4-36-27-26(32-28(34)22-8-7-15-31-19-22)24-9-5-6-10-25(24)30(27)13-16-33(17-14-30)29(35)23-12-11-20(2)18-21(23)3/h5-12,15,18-19,26-27H,4,13-14,16-17H2,1-3H3,(H,32,34)/t26-,27+/m1/s1
• InChIKey: KLYDIQOHNSCAFJ-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1125546
• LogD (pH = 7.4): 4.1175423
• Log P: 4.117607
• 摩尔折射率: 141.3496 cm^3
• 极化性: 53.615078 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: 3.93
• LOG S: -7.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3