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

• ChemBase编号: 352666
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1c(cc(cc1)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1ccc(cc1C)C)cccc2
• InChI: InChI=1S/C31H34N2O4/c1-20-13-14-22(21(2)19-20)30(35)33-17-15-31(16-18-33)25-11-7-5-9-23(25)27(28(31)37-4)32-29(34)24-10-6-8-12-26(24)36-3/h5-14,19,27-28H,15-18H2,1-4H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: OZIAGPFNSARJMR-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8208
• LogD (pH = 7.4): 4.8208
• Log P: 4.8208003
• 摩尔折射率: 145.2211 cm^3
• 极化性: 55.18947 Å^3
• 极化表面积: 67.87 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: 4.29
• LOG S: -7.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3