(1R,2S)-N-tert-butyl-2-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexane-1-carboxamide

• ChemBase编号: 375512
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C18H33N3O2/c1-18(2,3)19-16(22)14-8-5-6-9-15(14)17(23)21-11-7-10-20(4)12-13-21/h14-15H,5-13H2,1-4H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: FESCPQMRCUYVGA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-tert-butyl-2-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-tert-butyl-2-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-(tert-butyl)-2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.908269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2808342
• LogD (pH = 7.4): 0.47599614
• Log P: 1.1310829
• 摩尔折射率: 93.1414 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3