3-methyl-8-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 677205
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C18H24N2O3S/c1-19-12-18(23-17(19)22)7-4-9-20(10-8-18)16(21)14-11-24-15-6-3-2-5-13(14)15/h11H,2-10,12H2,1H3
• InChIKey: YQPYKKIIKZGRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7789717
• LogD (pH = 7.4): 2.778972
• Log P: 2.778972
• 摩尔折射率: 93.367 cm^3
• 极化性: 35.374187 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: 2.58
• LOG S: -3.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1