(2S,4R)-4-(4-{[1-(3-fluorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 604075
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: n1n(cc(n1)CN(C(=O)c1cc(F)ccc1)C)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)c1cccc(c1)F)C)C
• InChI: InChI=1S/C19H25FN6O2/c1-12(2)22-18(27)17-8-16(9-21-17)26-11-15(23-24-26)10-25(3)19(28)13-5-4-6-14(20)7-13/h4-7,11-12,16-17,21H,8-10H2,1-3H3,(H,22,27)/t16-,17+/m1/s1
• InChIKey: SCHOEJZZLMPWSH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{[1-(3-fluorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{[1-(3-fluorophenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{[(3-fluorobenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.953575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3508513
• LogD (pH = 7.4): -0.95739335
• Log P: 0.73072386
• 摩尔折射率: 113.5042 cm^3
• 极化性: 38.83807 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.85
• LOG S: -2.62
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6