9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 401321
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO3S/c20-16-6-3-11-22-18(16)7-9-19(10-8-18)17(21)14-12-23-15-5-2-1-4-13(14)15/h12,16,20H,1-11H2
• InChIKey: ORZGIVMGNGQYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(4,5,6,7-tetrahydro-1-benzothien-3-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): 2.296791
• LogD (pH = 7.4): 2.296791
• Log P: 2.296791
• 摩尔折射率: 91.3245 cm^3
• 极化性: 34.76245 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: 2.42
• LOG S: -3.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1