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

• ChemBase编号: 380437
• 分子式: C30H38N2O4
• 平均质量: 490.63372
• 单一同位素质量: 490.28315771
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)C1(C)CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)C1(C)CCCCC1)cccc2
• InChI: InChI=1S/C30H38N2O4/c1-29(15-9-4-10-16-29)28(34)32-19-17-30(18-20-32)23-13-7-5-11-21(23)25(26(30)36-3)31-27(33)22-12-6-8-14-24(22)35-2/h5-8,11-14,25-26H,4,9-10,15-20H2,1-3H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: BGBRTWLNDQRCGS-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1-methylcyclohexanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1-methylcyclohexanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-{(2R*,3R*)-2-methoxy-1'-[(1-methylcyclohexyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

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): 4.609294
• LogD (pH = 7.4): 4.609299
• Log P: 4.609299
• 摩尔折射率: 140.1714 cm^3
• 极化性: 54.445984 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: 4.02
• LOG S: -5.91
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3