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

• ChemBase编号: 645609
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(=O)N[C@@H]2CC[C@H](N)CC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-28(16-15-19-7-3-2-4-8-19)25(17-20-9-5-6-10-21(20)18-25)24(29)27-23-13-11-22(26)12-14-23/h2-10,22-23H,11-18,26H2,1H3,(H,27,29)/t22-,23+
• InChIKey: UJUQMWKQPUKITD-ZRZAMGCNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.658462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0734684
• LogD (pH = 7.4): 0.14434893
• Log P: 3.7446277
• 摩尔折射率: 118.8876 cm^3
• 极化性: 46.629868 Å^3
• 极化表面积: 58.36 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: 3.57
• LOG S: -5.1
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6