(2S,4S)-4-amino-1-(3,4-diethoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 709638
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)OCC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C17H25N3O4/c1-4-23-14-7-6-11(8-15(14)24-5-2)17(22)20-10-12(18)9-13(20)16(21)19-3/h6-8,12-13H,4-5,9-10,18H2,1-3H3,(H,19,21)/t12-,13-/m0/s1
• InChIKey: ZJFOQZDWOICFMV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3,4-diethoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3,4-diethoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(3,4-diethoxybenzoyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.813696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0122383
• LogD (pH = 7.4): -1.8101752
• Log P: -0.07259727
• 摩尔折射率: 90.4186 cm^3
• 极化性: 34.967567 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.23
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6