2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 607170
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C17H22N2O2S/c20-15(14-10-12-4-1-2-5-13(12)22-14)19-9-7-17(11-19)6-3-8-18-16(17)21/h10H,1-9,11H2,(H,18,21)
• InChIKey: DEOZUNJLIHSGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.007928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.497046
• LogD (pH = 7.4): 2.4970462
• Log P: 2.4970462
• 摩尔折射率: 86.9562 cm^3
• 极化性: 32.821632 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1