(2S,4R)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-[(3E)-hex-3-enamido]pyrrolidine-2-carboxamide

• ChemBase编号: 761820
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)C/C=C/CC)Cc1c(cc(cc1)F)C
• Canonical SMILES: CC/C=C/CC(=O)N[C@@H]1C[C@H](N(C1)Cc1ccc(cc1C)F)C(=O)NCC
• InChI: InChI=1S/C21H30FN3O2/c1-4-6-7-8-20(26)24-18-12-19(21(27)23-5-2)25(14-18)13-16-9-10-17(22)11-15(16)3/h6-7,9-11,18-19H,4-5,8,12-14H2,1-3H3,(H,23,27)(H,24,26)/b7-6+/t18-,19+/m1/s1
• InChIKey: FUHVCTDSLJXPNK-KAGICYHLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-[(3E)-hex-3-enamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-[(3E)-hex-3-enamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(4-fluoro-2-methylbenzyl)-4-[(3E)-hex-3-enoylamino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.706859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5882047
• LogD (pH = 7.4): 2.6188774
• Log P: 2.6766317
• 摩尔折射率: 106.6624 cm^3
• 极化性: 40.50317 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8