2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4S)-3-hydroxy-4-(1,4-oxazepan-4-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 564758
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCOCC1)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCCC1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O6/c21-15-10-20(9-14(15)19-4-1-6-23-7-5-19)18(22)11-24-13-2-3-16-17(8-13)26-12-25-16/h2-3,8,14-15,21H,1,4-7,9-12H2/t14-,15-/m0/s1
• InChIKey: KQYZYHIVSDXJDT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4S)-3-hydroxy-4-(1,4-oxazepan-4-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4S)-3-hydroxy-4-(1,4-oxazepan-4-yl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(1,4-oxazepan-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.163727
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.277456
• LogD (pH = 7.4): -0.65683097
• Log P: -0.32478815
• 摩尔折射率: 91.611 cm^3
• 极化性: 36.402035 Å^3
• 极化表面积: 80.7 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: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 4