(3aR,5R,6S,7aS)-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 403341
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H22N2O4/c1-21-15-5-16-11(4-14(15)20)8-17-6-9-2-12(18)13(19)3-10(9)7-17/h4-5,9-10,12-13,18-19H,2-3,6-8H2,1H3,(H,16,20)/t9-,10+,12+,13-
• InChIKey: JELOYPJKGJNPIU-QZHINBJYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 10.410137
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.148681
• LogD (pH = 7.4): -0.7468226
• Log P: -0.58326215
• 摩尔折射率: 77.2807 cm^3
• 极化性: 30.467745 Å^3
• 极化表面积: 86.05 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: 3
• Log P: -2.73
• LOG S: 0.53
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 3