2-(2H-1,3-benzodioxol-5-yl)-N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 732553
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]([C@H](C1)NC(=O)Cc1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C22H28N2O4/c25-21(10-14-5-8-19-20(9-14)28-13-27-19)23-18-12-24(11-17(18)15-6-7-15)22(26)16-3-1-2-4-16/h5,8-9,15-18H,1-4,6-7,10-13H2,(H,23,25)/t17-,18+/m1/s1
• InChIKey: BVJWNMCCFFAOQO-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.216516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.26082
• LogD (pH = 7.4): 2.2608206
• Log P: 2.2608206
• 摩尔折射率: 103.0733 cm^3
• 极化性: 40.663982 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.03
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5