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

• ChemBase编号: 833484
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H25NO3/c1-11-3-4-18-15(5-11)12(2)19(23-18)10-20-8-13-6-16(21)17(22)7-14(13)9-20/h3-5,13-14,16-17,21-22H,6-10H2,1-2H3/t13-,14+,16+,17-
• InChIKey: AVPCQTCTSLNYIO-ULAZLLGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2632967
• LogD (pH = 7.4): 0.026956955
• Log P: 2.1201422
• 摩尔折射率: 90.3167 cm^3
• 极化性: 36.114456 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.22
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2