2-(cyclopropylmethyl)-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 542981
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)O)CC2)CC1CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N2O3/c23-17-5-3-16(4-6-17)19(25)21-11-9-20(10-12-21)8-7-18(24)22(14-20)13-15-1-2-15/h3-6,15,23H,1-2,7-14H2
• InChIKey: UDTXVGOCQLTYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.46214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6323223
• LogD (pH = 7.4): 1.5969385
• Log P: 1.6327935
• 摩尔折射率: 96.0148 cm^3
• 极化性: 36.73557 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3