3-methyl-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 739848
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1sc(cc1)C1OCCC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H22N2O4S/c1-18-11-17(23-16(18)21)6-8-19(9-7-17)15(20)14-5-4-13(24-14)12-3-2-10-22-12/h4-5,12H,2-3,6-11H2,1H3
• InChIKey: TXQOBSRSTKAVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2831357
• LogD (pH = 7.4): 1.2831357
• Log P: 1.2831357
• 摩尔折射率: 89.6486 cm^3
• 极化性: 34.44024 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.58
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2