N-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 520957
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4/c1-13-3-5-15(6-4-13)17-10-23(11-18(17)22-14(2)24)21(25)16-7-8-19-20(9-16)27-12-26-19/h3-9,17-18H,10-12H2,1-2H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: FQHHAJFYIHHBFM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.140164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9910852
• LogD (pH = 7.4): 1.9910853
• Log P: 1.9910853
• 摩尔折射率: 100.2095 cm^3
• 极化性: 38.523373 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3