1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 627699
• 分子式: C18H29NO3S
• 平均质量: 339.49276
• 单一同位素质量: 339.18681479
• SMILES: N1(C(=O)c2oc(c(c2)CSCCCC)C)CC(C(C1)(O)C)(C)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H29NO3S/c1-6-7-8-23-10-14-9-15(22-13(14)2)16(20)19-11-17(3,4)18(5,21)12-19/h9,21H,6-8,10-12H2,1-5H3
• InChIKey: JTSCFCVYZWVRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: 1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3,4,4-trimethylpyrrolidin-3-ol
• 别名: 1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1325479
• LogD (pH = 7.4): 3.1325476
• Log P: 3.1325479
• 摩尔折射率: 96.1451 cm^3
• 极化性: 36.853226 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.45
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6