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

• ChemBase编号: 556308
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NCC)C(NC(=O)c1ccc(cc1)F)(C)C
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C19H25FN6O2/c1-4-21-18(28)15-9-14(10-22-15)26-11-16(24-25-26)19(2,3)23-17(27)12-5-7-13(20)8-6-12/h5-8,11,14-15,22H,4,9-10H2,1-3H3,(H,21,28)(H,23,27)/t14-,15-/m0/s1
• InChIKey: BBAGCDQWVAFCDY-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584833
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.989
• LogD (pH = 7.4): -0.5943516
• Log P: 1.0920029
• 摩尔折射率: 113.3959 cm^3
• 极化性: 38.837025 Å^3
• 极化表面积: 100.94 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: 0.71
• LOG S: -2.64
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6