9-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 855067
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO3S/c20-16-6-3-11-22-18(16)7-9-19(10-8-18)17(21)15-12-13-4-1-2-5-14(13)23-15/h12,16,20H,1-11H2
• InChIKey: BDKSAWDYAGGWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4292305
• LogD (pH = 7.4): 2.4292305
• Log P: 2.4292307
• 摩尔折射率: 91.1086 cm^3
• 极化性: 34.768177 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1