(2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[2-(3,4,5-trifluorophenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 393768
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(c(c(c1)F)F)F)CC=C
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-3-5-24-10-12(9-15(24)18(26)22-4-2)23-16(25)8-11-6-13(19)17(21)14(20)7-11/h3,6-7,12,15H,1,4-5,8-10H2,2H3,(H,22,26)(H,23,25)/t12-,15-/m0/s1
• InChIKey: KPLYVIWCDWZRBE-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[2-(3,4,5-trifluorophenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[2-(3,4,5-trifluorophenyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-allyl-N-ethyl-4-{[(3,4,5-trifluorophenyl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.555501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57851565
• LogD (pH = 7.4): 1.566061
• Log P: 1.6174105
• 摩尔折射率: 91.7795 cm^3
• 极化性: 34.54564 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7