(3S,4R)-3-acetamido-N-(3-methoxyphenyl)-4-propylpyrrolidine-1-carboxamide

• ChemBase编号: 733810
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H25N3O3/c1-4-6-13-10-20(11-16(13)18-12(2)21)17(22)19-14-7-5-8-15(9-14)23-3/h5,7-9,13,16H,4,6,10-11H2,1-3H3,(H,18,21)(H,19,22)/t13-,16-/m1/s1
• InChIKey: ZMGPUFYUQDKGJH-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-N-(3-methoxyphenyl)-4-propylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-N-(3-methoxyphenyl)-4-propylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N-(3-methoxyphenyl)-4-propyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.994104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.505617
• LogD (pH = 7.4): 1.5056161
• Log P: 1.505617
• 摩尔折射率: 89.4329 cm^3
• 极化性: 34.086693 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5