2-(cyclopropylmethyl)-8-(4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 688608
• 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)CN(C(=O)c1ccc(cc1)O)CCC2)CC1CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N2O3/c23-17-6-4-16(5-7-17)19(25)21-11-1-9-20(13-21)10-8-18(24)22(14-20)12-15-2-3-15/h4-7,15,23H,1-3,8-14H2
• InChIKey: NYYUIUOSNMNUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(4-hydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.461711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7882292
• LogD (pH = 7.4): 1.7528119
• Log P: 1.7887009
• 摩尔折射率: 95.8608 cm^3
• 极化性: 36.735565 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: 1.3
• LOG S: -2.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3