2-[2-(dimethylamino)ethyl]-8-[(5-propylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749668
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)CCC)CCC2)CCN(C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H35N3O2/c1-4-6-18-7-8-19(26-18)15-23-12-5-10-21(16-23)11-9-20(25)24(17-21)14-13-22(2)3/h7-8H,4-6,9-17H2,1-3H3
• InChIKey: FUACYDDJIGKAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[(5-propylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[(5-propylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(5-propyl-2-furyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5167289
• LogD (pH = 7.4): -0.0076222736
• Log P: 2.2006369
• 摩尔折射率: 106.2935 cm^3
• 极化性: 41.223022 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7