(2S,4R)-N,N-diethyl-4-(2-hydroxy-5-methylbenzamido)-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 863436
• 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](NC(=O)c2c(ccc(c2)C)O)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C20H29N3O4/c1-5-18(25)23-12-14(11-16(23)20(27)22(6-2)7-3)21-19(26)15-10-13(4)8-9-17(15)24/h8-10,14,16,24H,5-7,11-12H2,1-4H3,(H,21,26)/t14-,16+/m1/s1
• InChIKey: OEJALPXIMJWYCZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-hydroxy-5-methylbenzamido)-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-hydroxy-5-methylbenzamido)-1-propanoylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(2-hydroxy-5-methylbenzoyl)amino]-1-propionyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.544901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8452709
• LogD (pH = 7.4): 1.8158251
• Log P: 1.8456599
• 摩尔折射率: 103.4817 cm^3
• 极化性: 39.351276 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: 1.77
• LOG S: -2.87
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6