8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 385261
• 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)N(C2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H22N2O4/c1-12-4-5-14-13(2)16(24-15(14)10-12)17(22)21-8-6-19(7-9-21)11-20(3)18(23)25-19/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: SEPDZFARLZGFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,6-dimethyl-1-benzofuran-2-yl)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): 2.002441
• LogD (pH = 7.4): 2.002441
• Log P: 2.002441
• 摩尔折射率: 92.9973 cm^3
• 极化性: 36.259007 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.68
• LOG S: -3.13
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 1