(2S,4S)-4-(2-chlorobenzamido)-N-ethyl-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 630475
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(Cl)cccc2)C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-3-5-10-17(24)23-12-13(11-16(23)19(26)21-4-2)22-18(25)14-8-6-7-9-15(14)20/h3,5-9,13,16H,4,10-12H2,1-2H3,(H,21,26)(H,22,25)/b5-3+/t13-,16-/m0/s1
• InChIKey: WWISZFYMILMHMJ-BRFWBLJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6587925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.53658
• LogD (pH = 7.4): 1.5365798
• Log P: 1.5365801
• 摩尔折射率: 101.9377 cm^3
• 极化性: 38.630558 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6