(2S,4S)-4-(4-{[(cyclohexylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 549412
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1n(cc(n1)CN(C(=O)NC1CCCCC1)C)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H31N7O2/c1-3-19-17(26)16-9-15(10-20-16)25-12-14(22-23-25)11-24(2)18(27)21-13-7-5-4-6-8-13/h12-13,15-16,20H,3-11H2,1-2H3,(H,19,26)(H,21,27)/t15-,16-/m0/s1
• InChIKey: HODXZZYRXWOQHJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{[(cyclohexylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{[(cyclohexylcarbamoyl)(methyl)amino]methyl}-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{[[(cyclohexylamino)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.69534
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.075032
• LogD (pH = 7.4): -1.6818452
• Log P: 0.006673544
• 摩尔折射率: 112.7861 cm^3
• 极化性: 39.389206 Å^3
• 极化表面积: 104.18 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: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 6