(2S,4R)-N-ethyl-4-(4-{[1-(5-fluoro-2-methylphenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 519500
• 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)c1c(ccc(c1)F)C)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)c1cc(F)ccc1C)C
• InChI: InChI=1S/C19H25FN6O2/c1-4-21-18(27)17-8-15(9-22-17)26-11-14(23-24-26)10-25(3)19(28)16-7-13(20)6-5-12(16)2/h5-7,11,15,17,22H,4,8-10H2,1-3H3,(H,21,27)/t15-,17+/m1/s1
• InChIKey: PDTIKVICFZZCLI-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(4-{[1-(5-fluoro-2-methylphenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(4-{[1-(5-fluoro-2-methylphenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-(4-{[(5-fluoro-2-methylbenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.986123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2541394
• LogD (pH = 7.4): -0.86096156
• Log P: 0.82757026
• 摩尔折射率: 114.1266 cm^3
• 极化性: 38.765163 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: -0.74
• LOG S: -2.71
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6