(2S,4R)-4-(3,4-difluorobenzamido)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 672418
• 分子式: C18H20F2N6O2
• 平均质量: 390.3872064
• 单一同位素质量: 390.16158035
• SMILES: n12c(nnc1CCC2)CNC(=O)[C@H]1NC[C@H](NC(=O)c2cc(c(cc2)F)F)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccc(c(c1)F)F)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H20F2N6O2/c19-12-4-3-10(6-13(12)20)17(27)23-11-7-14(21-8-11)18(28)22-9-16-25-24-15-2-1-5-26(15)16/h3-4,6,11,14,21H,1-2,5,7-9H2,(H,22,28)(H,23,27)/t11-,14+/m1/s1
• InChIKey: ACYTZMNJISAEKP-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3,4-difluorobenzamido)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3,4-difluorobenzamido)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3,4-difluorobenzoyl)amino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.644969
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.713222
• LogD (pH = 7.4): -2.2275739
• Log P: -0.6841008
• 摩尔折射率: 97.649 cm^3
• 极化性: 35.924545 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.54
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5