8-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 530442
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCCC2(CC1)CNC(=O)O2)C
• InChI: InChI=1S/C15H20N2O4S/c1-10-8-11(20-2)12(22-10)13(18)17-6-3-4-15(5-7-17)9-16-14(19)21-15/h8H,3-7,9H2,1-2H3,(H,16,19)
• InChIKey: VUTHIGAJVGDXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.432575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5912311
• LogD (pH = 7.4): 1.5912275
• Log P: 1.5912311
• 摩尔折射率: 82.3536 cm^3
• 极化性: 31.403488 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.89
• LOG S: -3.18
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2