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

• ChemBase编号: 700467
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: C1(C(C1)(C)C)(C(=O)N1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)c1c(ccs1)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)C1(CC1(C)C)c1sccc1C
• InChI: InChI=1S/C19H27NO3S/c1-11-4-5-24-16(11)19(10-18(19,2)3)17(23)20-8-12-6-14(21)15(22)7-13(12)9-20/h4-5,12-15,21-22H,6-10H2,1-3H3/t12-,13+,14-,15-,19?/m0/s1
• InChIKey: PEMOWWABODSFAQ-OUMLIJKOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-{[2,2-dimethyl-1-(3-methyl-2-thienyl)cyclopropyl]carbonyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9995795
• LogD (pH = 7.4): 1.9995795
• Log P: 1.9995797
• 摩尔折射率: 94.1243 cm^3
• 极化性: 36.80378 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.43
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2