4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-amido]-N-cyclohexylpiperidine-1-carboxamide

• ChemBase编号: 391967
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: C(=O)(N1CCC(NC(=O)[C@H]2N(C[C@H](C2)N)C)CC1)NC1CCCCC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC1CCN(CC1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H33N5O2/c1-22-12-13(19)11-16(22)17(24)20-15-7-9-23(10-8-15)18(25)21-14-5-3-2-4-6-14/h13-16H,2-12,19H2,1H3,(H,20,24)(H,21,25)/t13-,16-/m0/s1
• InChIKey: XKMZCCOFULAXMF-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-amido]-N-cyclohexylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-amido]-N-cyclohexylpiperidine-1-carboxamide
• 别名: 4-({[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]carbonyl}amino)-N-cyclohexylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987238
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7798147
• LogD (pH = 7.4): -2.554058
• Log P: -0.6088379
• 摩尔折射率: 97.3632 cm^3
• 极化性: 38.313282 Å^3
• 极化表面积: 90.7 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: 4
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3