(3aR,5R,6S,7aS)-2-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 789374
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCN(C)C)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: COc1cccc(c1OCCCN(C)C)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C21H34N2O4/c1-22(2)8-5-9-27-21-15(6-4-7-20(21)26-3)12-23-13-16-10-18(24)19(25)11-17(16)14-23/h4,6-7,16-19,24-25H,5,8-14H2,1-3H3/t16-,17+,18+,19-
• InChIKey: NEUWGQQNHRMYMB-SEXKYXSUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-{2-[3-(dimethylamino)propoxy]-3-methoxybenzyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3909616
• LogD (pH = 7.4): -2.179796
• Log P: 0.77743673
• 摩尔折射率: 107.3266 cm^3
• 极化性: 42.13667 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.31
• LOG S: -1.22
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8