(2S,4R)-N,N-diethyl-4-{4-[(2-hydroxyethyl)(methyl)amino]benzamido}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 540209
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2ccc(N(CCO)C)cc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)C)C
• InChI: InChI=1S/C20H32N4O3/c1-5-24(6-2)20(27)18-13-16(14-23(18)4)21-19(26)15-7-9-17(10-8-15)22(3)11-12-25/h7-10,16,18,25H,5-6,11-14H2,1-4H3,(H,21,26)/t16-,18+/m1/s1
• InChIKey: CTRTYQMRMZESHK-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-{4-[(2-hydroxyethyl)(methyl)amino]benzamido}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-{4-[(2-hydroxyethyl)(methyl)amino]benzamido}-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-({4-[(2-hydroxyethyl)(methyl)amino]benzoyl}amino)-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.366135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0317932
• LogD (pH = 7.4): 0.3311788
• Log P: 0.47631544
• 摩尔折射率: 108.2824 cm^3
• 极化性: 40.87352 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.33
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 8