(2S,4S)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 621898
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CO)C(=O)Cc1c(C)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccccc1C)NC(=O)CO)CC
• InChI: InChI=1S/C20H29N3O4/c1-4-22(5-2)20(27)17-11-16(21-18(25)13-24)12-23(17)19(26)10-15-9-7-6-8-14(15)3/h6-9,16-17,24H,4-5,10-13H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: CHPWMPXXNIXJEG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-(glycoloylamino)-1-[(2-methylphenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.575372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03839337
• LogD (pH = 7.4): -0.038393635
• Log P: -0.038393352
• 摩尔折射率: 102.6275 cm^3
• 极化性: 39.575558 Å^3
• 极化表面积: 89.95 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: 0.42
• LOG S: -2.3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7