(2S,4R)-N-ethyl-4-(2-fluorobenzamido)-1-[(3E)-hex-3-enoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 595600
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(F)cccc2)C1)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-3-5-6-11-18(25)24-13-14(12-17(24)20(27)22-4-2)23-19(26)15-9-7-8-10-16(15)21/h5-10,14,17H,3-4,11-13H2,1-2H3,(H,22,27)(H,23,26)/b6-5+/t14-,17+/m1/s1
• InChIKey: RKPKVVHMLKYOLM-HVMMPBATSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-fluorobenzamido)-1-[(3E)-hex-3-enoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-fluorobenzamido)-1-[(3E)-hex-3-enoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(2-fluorobenzoyl)amino]-1-[(3E)-hex-3-enoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.339635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5198059
• LogD (pH = 7.4): 1.5198056
• Log P: 1.519806
• 摩尔折射率: 101.9503 cm^3
• 极化性: 38.25658 Å^3
• 极化表面积: 78.51 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: 1.52
• LOG S: -3.23
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7