8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 849715
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H22N2O4/c1-12-4-5-14-13(2)16(24-15(14)10-12)17(22)21-8-3-6-19(7-9-21)11-20-18(23)25-19/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23)
• InChIKey: FZHQHPMDFMOAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.72655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2961276
• LogD (pH = 7.4): 2.2961257
• Log P: 2.2961276
• 摩尔折射率: 92.7452 cm^3
• 极化性: 36.259007 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.27
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 1