4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 593135
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(C(=O)N2CCC3(OCC(=O)N(C3)C)CC2)scc2c1CCCC2
• Canonical SMILES: O=C1COC2(CN1C)CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H24N2O3S/c1-19-12-18(23-10-15(19)21)6-8-20(9-7-18)17(22)16-14-5-3-2-4-13(14)11-24-16/h11H,2-10,12H2,1H3
• InChIKey: NZWIXWWCDVAFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.799921
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4681965
• LogD (pH = 7.4): 1.4681965
• Log P: 1.4681965
• 摩尔折射率: 93.3982 cm^3
• 极化性: 35.37601 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.14
• LOG S: -3.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1