2-[benzyl(methyl)amino]-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 794707
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C1(C(=O)N[C@@H]2CC[C@H](CC2)O)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H30N2O2/c1-26(17-18-7-3-2-4-8-18)24(15-19-9-5-6-10-20(19)16-24)23(28)25-21-11-13-22(27)14-12-21/h2-10,21-22,27H,11-17H2,1H3,(H,25,28)/t21-,22-
• InChIKey: UDKXOXQMRCNSBO-HZCBDIJESA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-(trans-4-hydroxycyclohexyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.059209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9543438
• LogD (pH = 7.4): 2.7281735
• Log P: 3.5628483
• 摩尔折射率: 112.4751 cm^3
• 极化性: 43.929474 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.53
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5