3-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 823185
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H19N3O6/c21-12-7-19(16(23)8-20-15(22)6-18-17(20)24)4-3-11(12)10-1-2-13-14(5-10)26-9-25-13/h1-2,5,11-12,21H,3-4,6-9H2,(H,18,24)/t11-,12+/m0/s1
• InChIKey: JYHHATMOLDRMCF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.920766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2106789
• LogD (pH = 7.4): -1.2106917
• Log P: -1.2106788
• 摩尔折射率: 87.48 cm^3
• 极化性: 34.168644 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: -2.07
• LOG S: -1.38
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 3