N-[(3S,4R)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 683946
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C20H30N2O4/c1-13(2)16-11-22(12-17(16)21-14(3)23)20(24)9-7-15-6-8-18(25-4)19(10-15)26-5/h6,8,10,13,16-17H,7,9,11-12H2,1-5H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: QZSMNLKEBWEVAK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.44116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5616056
• LogD (pH = 7.4): 1.5616057
• Log P: 1.5616057
• 摩尔折射率: 100.0348 cm^3
• 极化性: 39.160393 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7