8-(4-ethyl-5-methylthiophene-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 727044
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H22N2O3S/c1-4-12-11(2)22-9-13(12)14(19)18-7-5-16(6-8-18)10-17(3)15(20)21-16/h9H,4-8,10H2,1-3H3
• InChIKey: IZCRCLLCXSFLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2807662
• LogD (pH = 7.4): 2.2807665
• Log P: 2.2807665
• 摩尔折射率: 86.0006 cm^3
• 极化性: 32.42746 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2