(3aR,5S,6S,7aS)-2-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 515819
• 分子式: C19H29NO4S
• 平均质量: 367.50286
• 单一同位素质量: 367.18172941
• SMILES: N1(C(=O)c2oc(c(c2)CSCCCC)C)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H29NO4S/c1-3-4-5-25-11-15-8-18(24-12(15)2)19(23)20-9-13-6-16(21)17(22)7-14(13)10-20/h8,13-14,16-17,21-22H,3-7,9-11H2,1-2H3/t13-,14+,16-,17-/m0/s1
• InChIKey: FJWCVHGOZOIKRE-FSDCSDTHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-{4-[(butylthio)methyl]-5-methyl-2-furoyl}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): 1.7217284
• LogD (pH = 7.4): 1.7217283
• Log P: 1.7217286
• 摩尔折射率: 100.8037 cm^3
• 极化性: 38.610332 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.5
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6