N-[(2R,3R)-1'-(2,3-dimethylbenzoyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 397362
• 分子式: C29H38N2O4
• 平均质量: 478.62302
• 单一同位素质量: 478.28315771
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1c(c(ccc1)C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccc(c1C)C)cccc2
• InChI: InChI=1S/C29H38N2O4/c1-19(2)27(32)30-25-23-10-6-7-12-24(23)29(26(25)35-18-17-34-5)13-15-31(16-14-29)28(33)22-11-8-9-20(3)21(22)4/h6-12,19,25-26H,13-18H2,1-5H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: PHELPTBTRUQPKC-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.320843
• LogD (pH = 7.4): 4.3208427
• Log P: 4.3208437
• 摩尔折射率: 138.3323 cm^3
• 极化性: 53.193542 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.34
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5