(2S,4R)-N-ethyl-4-(3-hydroxy-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 637923
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(c(cc2)C)O)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C20H29N3O3/c1-5-21-20(26)17-11-16(12-23(17)9-8-13(2)3)22-19(25)15-7-6-14(4)18(24)10-15/h6-8,10,16-17,24H,5,9,11-12H2,1-4H3,(H,21,26)(H,22,25)/t16-,17+/m1/s1
• InChIKey: CUQHZNHDMBKPOH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(3-hydroxy-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(3-hydroxy-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.204638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7954376
• LogD (pH = 7.4): 1.958004
• Log P: 2.0489917
• 摩尔折射率: 104.0565 cm^3
• 极化性: 39.395054 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.96
• LOG S: -2.92
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6