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

• ChemBase编号: 847972
• 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)Cc1ccc(cc1)CC)CCC2)CC1CC1
• Canonical SMILES: CCc1ccc(cc1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C23H32N2O2/c1-2-18-4-6-19(7-5-18)14-22(27)24-13-3-11-23(16-24)12-10-21(26)25(17-23)15-20-8-9-20/h4-7,20H,2-3,8-17H2,1H3
• InChIKey: KFDIHFKVLRMTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(4-ethylphenyl)acetyl]-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): 3.0304213
• LogD (pH = 7.4): 3.0304217
• Log P: 3.0304217
• 摩尔折射率: 107.5735 cm^3
• 极化性: 41.785786 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: 3.66
• LOG S: -5.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5