8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 836125
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H24N2O2/c1-13-3-4-16-15(9-13)14(2)17(23-16)11-21-7-5-19(6-8-21)10-18(22)20-12-19/h3-4,9H,5-8,10-12H2,1-2H3,(H,20,22)
• InChIKey: AUCNBKAVYHCVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.363448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0485171
• LogD (pH = 7.4): 0.44624177
• Log P: 2.2369084
• 摩尔折射率: 91.0661 cm^3
• 极化性: 36.090603 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.34
• LOG S: -3.48
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2