(2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 359086
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)C)N)ccc1OC
• InChI: InChI=1S/C19H29N3O4/c1-12(2)21-19(24)15-10-14(20)11-22(15)18(23)8-6-13-5-7-16(25-3)17(9-13)26-4/h5,7,9,12,14-15H,6,8,10-11,20H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: WYDKUQCBPRLCMB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.5278087
• LogD (pH = 7.4): -1.3260188
• Log P: 0.41190383
• 摩尔折射率: 98.7412 cm^3
• 极化性: 38.85169 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.110053
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 0.75
• LOG S: -2.49
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5