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

• ChemBase编号: 366020
• 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)Cc1cc(c(cc1)C)C)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N2O2/c1-16-4-5-18(12-17(16)2)13-21(26)23-11-3-9-22(14-23)10-8-20(25)24(15-22)19-6-7-19/h4-5,12,19H,3,6-11,13-15H2,1-2H3
• InChIKey: KEWXOVORIJPMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(3,4-dimethylphenyl)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): 2.7842615
• LogD (pH = 7.4): 2.7842617
• Log P: 2.7842617
• 摩尔折射率: 103.2829 cm^3
• 极化性: 39.86644 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3