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

• ChemBase编号: 346983
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2c(C)cccc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccccc1C)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N3O3/c1-5-10-19(25)22-16-13-18(21(27)23(6-2)7-3)24(14-16)20(26)17-12-9-8-11-15(17)4/h8-9,11-12,16,18H,5-7,10,13-14H2,1-4H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: GLJTUJHWBFQBIZ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.657068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9437937
• LogD (pH = 7.4): 1.9437938
• Log P: 1.9437938
• 摩尔折射率: 106.1018 cm^3
• 极化性: 40.561073 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7