2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 408198
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@H](N2CCC(CC2)(F)F)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)(F)F)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22F2N2O4/c19-18(20)3-5-21(6-4-18)13-9-22(10-14(13)23)17(24)8-12-1-2-15-16(7-12)26-11-25-15/h1-2,7,13-14,23H,3-6,8-11H2/t13-,14-/m0/s1
• InChIKey: OWWMKFMQQOPMCQ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-(1,3-benzodioxol-5-ylacetyl)-4-(4,4-difluoro-1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6142675
• LogD (pH = 7.4): 0.949777
• Log P: 1.2209128
• 摩尔折射率: 88.0335 cm^3
• 极化性: 34.515186 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.24
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3