(2S,4R)-N,N-diethyl-4-(2-hydroxy-4-methylbenzamido)-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 412048
• 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)N(CC)CC)C[C@@H](NC(=O)c2c(cc(cc2)C)O)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1ccc(cc1O)C)CC
• InChI: InChI=1S/C21H33N3O3/c1-6-23(7-2)21(27)18-11-16(13-24(18)12-14(3)4)22-20(26)17-9-8-15(5)10-19(17)25/h8-10,14,16,18,25H,6-7,11-13H2,1-5H3,(H,22,26)/t16-,18+/m1/s1
• InChIKey: DHGSHGYMEYOSMW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-hydroxy-4-methylbenzamido)-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-hydroxy-4-methylbenzamido)-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.402836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93732005
• LogD (pH = 7.4): 2.604952
• Log P: 2.7959647
• 摩尔折射率: 108.3278 cm^3
• 极化性: 41.478977 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.93
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7