(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(6-methylquinolin-5-yl)methyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 689758
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1([C@@](C(=O)NCc2c3c(nccc3)ccc2C)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1c(C)ccc2c1cccn2)N(C)C
• InChI: InChI=1S/C23H31N3O2/c1-15-9-10-19-16(8-7-13-24-19)17(15)14-25-21(28)23(4)12-11-18(22(23,2)3)20(27)26(5)6/h7-10,13,18H,11-12,14H2,1-6H3,(H,25,28)/t18-,23+/m0/s1
• InChIKey: ZLMYARJUJIQBLQ-FDDCHVKYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(6-methylquinolin-5-yl)methyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(6-methylquinolin-5-yl)methyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[(6-methyl-5-quinolinyl)methyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.690976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2364302
• LogD (pH = 7.4): 3.2637444
• Log P: 3.264105
• 摩尔折射率: 110.9191 cm^3
• 极化性: 44.345627 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4