(2S,4S)-N,1-diethyl-4-[3-(3-hydroxy-3-methylbutyl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 457235
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(CCC(O)(C)C)ccc2)C1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-5-22-20(26)18-13-17(14-24(18)6-2)23-19(25)16-9-7-8-15(12-16)10-11-21(3,4)27/h7-9,12,17-18,27H,5-6,10-11,13-14H2,1-4H3,(H,22,26)(H,23,25)/t17-,18-/m0/s1
• InChIKey: KHCVPEMONNSLRA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,1-diethyl-4-[3-(3-hydroxy-3-methylbutyl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,1-diethyl-4-[3-(3-hydroxy-3-methylbutyl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,1-diethyl-4-{[3-(3-hydroxy-3-methylbutyl)benzoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.788473
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.013470395
• LogD (pH = 7.4): 1.3594934
• Log P: 1.4977293
• 摩尔折射率: 107.8937 cm^3
• 极化性: 41.49121 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8