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

• ChemBase编号: 360769
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ccc(cc1)CCC)CCC2)CC1CC1
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C23H32N2O2/c1-2-4-18-7-9-20(10-8-18)22(27)24-14-3-12-23(16-24)13-11-21(26)25(17-23)15-19-5-6-19/h7-10,19H,2-6,11-17H2,1H3
• InChIKey: PRSLOSRMJKVTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4948244
• LogD (pH = 7.4): 3.4948251
• Log P: 3.4948251
• 摩尔折射率: 108.1231 cm^3
• 极化性: 41.568096 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5