(2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 405110
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)COC)C(=O)c1ccc(cc1)O
• Canonical SMILES: COCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccc(cc1)O)C(=O)N(CC)CC
• InChI: InChI=1S/C19H27N3O5/c1-4-21(5-2)19(26)16-10-14(20-17(24)12-27-3)11-22(16)18(25)13-6-8-15(23)9-7-13/h6-9,14,16,23H,4-5,10-12H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: CJOOGNKTJVQHGC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-[(methoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.4509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19290186
• LogD (pH = 7.4): -0.2291744
• Log P: -0.19241893
• 摩尔折射率: 100.267 cm^3
• 极化性: 38.31494 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.58
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7