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

• ChemBase编号: 415864
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)scc2c1CCCC2
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H24N2O2S/c1-19-9-4-7-18(17(19)22)8-10-20(12-18)16(21)15-14-6-3-2-5-13(14)11-23-15/h11H,2-10,12H2,1H3
• InChIKey: KKMMAMLUJXMFGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5882826
• LogD (pH = 7.4): 2.5882828
• Log P: 2.5882828
• 摩尔折射率: 91.9148 cm^3
• 极化性: 34.651863 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.24
• LOG S: -3.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1