(1S,2R)-N2-tert-butyl-N1-cyclopropyl-N1-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 794465
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1C(=O)N(C1CC1)Cc1nccn1C)NC(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-20(2,3)22-18(25)15-7-5-6-8-16(15)19(26)24(14-9-10-14)13-17-21-11-12-23(17)4/h11-12,14-16H,5-10,13H2,1-4H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: KPOKTCQQIWLBBJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N2-tert-butyl-N1-cyclopropyl-N1-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N2-tert-butyl-N1-cyclopropyl-N1-[(1-methylimidazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-(tert-butyl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.593009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0438372
• LogD (pH = 7.4): 1.5747535
• Log P: 1.5924138
• 摩尔折射率: 101.2282 cm^3
• 极化性: 39.333347 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6