3-ethyl-8-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 847117
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(cc(s1)C)OC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C16H22N2O4S/c1-4-17-10-16(22-15(17)20)5-7-18(8-6-16)14(19)13-12(21-3)9-11(2)23-13/h9H,4-8,10H2,1-3H3
• InChIKey: ZCJSBWAEDAXLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(3-methoxy-5-methyl-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): 1.6543524
• LogD (pH = 7.4): 1.6543524
• Log P: 1.6543524
• 摩尔折射率: 87.3543 cm^3
• 极化性: 33.22889 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.6
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3