3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 794383
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O5/c1-4-17-13(2)9-16(21(26)23(17)3)22(27)24-8-7-15(18(25)11-24)14-5-6-19-20(10-14)29-12-28-19/h5-6,9-10,15,18,25H,4,7-8,11-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: CSHKYGSGPOUJQC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}-6-ethyl-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.467729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3336189
• LogD (pH = 7.4): 1.3336197
• Log P: 1.3336197
• 摩尔折射率: 109.094 cm^3
• 极化性: 41.538555 Å^3
• 极化表面积: 79.31 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: 1.45
• LOG S: -3.34
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3