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

• ChemBase编号: 425849
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C1(C(=O)N[C@@H]2CC[C@H](CC2)O)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N2O2/c1-27(16-15-19-7-3-2-4-8-19)25(17-20-9-5-6-10-21(20)18-25)24(29)26-22-11-13-23(28)14-12-22/h2-10,22-23,28H,11-18H2,1H3,(H,26,29)/t22-,23-
• InChIKey: KHBPPSYBMYCZPJ-YHBQERECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0826645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.056204
• LogD (pH = 7.4): 2.8207526
• Log P: 3.8515096
• 摩尔折射率: 117.2301 cm^3
• 极化性: 45.698463 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6