(2S,4R)-N-ethyl-4-{4-[({[(3-methylphenyl)methyl]carbamoyl}amino)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 694161
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1n(cc(n1)CNC(=O)NCc1cc(ccc1)C)[C@@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C19H27N7O2/c1-3-20-18(27)17-8-16(11-21-17)26-12-15(24-25-26)10-23-19(28)22-9-14-6-4-5-13(2)7-14/h4-7,12,16-17,21H,3,8-11H2,1-2H3,(H,20,27)(H2,22,23,28)/t16-,17+/m1/s1
• InChIKey: MEQMDFUOYALZIF-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438207
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.8601139
• LogD (pH = 7.4): -1.4669894
• Log P: 0.22162145
• 摩尔折射率: 116.529 cm^3
• 极化性: 40.405872 Å^3
• 极化表面积: 112.97 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: 4
• Log P: -0.66
• LOG S: -2.76
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 7