(2S,4S)-N-ethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 412306
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(c(cc1)O)F)CC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NC(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H28FN3O3/c1-4-21-19(26)16-9-14(11-23(16)10-12(2)3)22-18(25)8-13-5-6-17(24)15(20)7-13/h5-7,12,14,16,24H,4,8-11H2,1-3H3,(H,21,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: NANBIXCOISPJGQ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(3-fluoro-4-hydroxyphenyl)acetyl]amino}-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.493651
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6848653
• LogD (pH = 7.4): 0.9944883
• Log P: 1.209457
• 摩尔折射率: 97.9091 cm^3
• 极化性: 37.78099 Å^3
• 极化表面积: 81.67 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: 0.78
• LOG S: -1.95
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7