(2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 570368
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(F)cccc1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-2-21-19(27)16-10-14(11-25(16)12-17-22-7-8-23-17)24-18(26)9-13-5-3-4-6-15(13)20/h3-8,14,16H,2,9-12H2,1H3,(H,21,27)(H,22,23)(H,24,26)/t14-,16-/m0/s1
• InChIKey: KPUGSQDLJPBXLC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-fluorophenyl)acetyl]amino}-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.606286
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38694435
• LogD (pH = 7.4): 0.25305146
• Log P: 0.27992642
• 摩尔折射率: 99.0784 cm^3
• 极化性: 38.063915 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -3.19
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7