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

• ChemBase编号: 323433
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O3/c1-14-3-6-17(7-4-14)18-11-23(12-19(18)22-15(2)24)10-16-5-8-20-21(9-16)26-13-25-20/h3-9,18-19H,10-13H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: ZPQPYTHCTKAULO-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.426912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.007850735
• LogD (pH = 7.4): 1.766275
• Log P: 2.6344895
• 摩尔折射率: 99.8804 cm^3
• 极化性: 39.041462 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4