(2S,4R)-N,N-diethyl-1-(4-ethylbenzoyl)-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 700180
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC)C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccc(cc1)CC)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N3O3/c1-5-15-9-11-16(12-10-15)20(26)24-14-17(22-19(25)6-2)13-18(24)21(27)23(7-3)8-4/h9-12,17-18H,5-8,13-14H2,1-4H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: IXQSPNJOFVUARJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(4-ethylbenzoyl)-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(4-ethylbenzoyl)-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(4-ethylbenzoyl)-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.521186
• 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: 40.559322 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