(2S,4S)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 696543
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CO)C(=O)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)C)NC(=O)CO)CC
• InChI: InChI=1S/C19H27N3O4/c1-4-21(5-2)19(26)16-10-15(20-17(24)12-23)11-22(16)18(25)14-8-6-13(3)7-9-14/h6-9,15-16,23H,4-5,10-12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: KXSYVVSPFZVBPI-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.018558787
• LogD (pH = 7.4): -0.018559037
• Log P: -0.018558731
• 摩尔折射率: 98.5761 cm^3
• 极化性: 37.530243 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.63
• LOG S: -2.61
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6