(2S,4S)-4-{4-[(3-cyclohexylpropanamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 552333
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1n(cc(n1)CNC(=O)CCC1CCCCC1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)CCC1CCCCC1
• InChI: InChI=1S/C18H30N6O2/c1-19-18(26)16-9-15(11-20-16)24-12-14(22-23-24)10-21-17(25)8-7-13-5-3-2-4-6-13/h12-13,15-16,20H,2-11H2,1H3,(H,19,26)(H,21,25)/t15-,16-/m0/s1
• InChIKey: LJONDJBMPBEANE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{4-[(3-cyclohexylpropanamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{4-[(3-cyclohexylpropanamido)methyl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{[(3-cyclohexylpropanoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.098925
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.598413
• LogD (pH = 7.4): -1.2055777
• Log P: 0.4834608
• 摩尔折射率: 108.9315 cm^3
• 极化性: 38.238686 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.87
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7