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

• ChemBase编号: 549956
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1ccc(cc1)CC)CCC2)C1CC1
• Canonical SMILES: CCc1ccc(cc1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H30N2O2/c1-2-17-4-6-18(7-5-17)14-21(26)23-13-3-11-22(15-23)12-10-20(25)24(16-22)19-8-9-19/h4-7,19H,2-3,8-16H2,1H3
• InChIKey: NCZCBVZZAOLVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(4-ethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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): 2.7154086
• LogD (pH = 7.4): 2.715409
• Log P: 2.715409
• 摩尔折射率: 102.8427 cm^3
• 极化性: 39.94331 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4