2-cyclopentyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749048
• 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)CCN(C(=O)c1c(C)cccc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H30N2O2/c1-17-6-2-5-9-19(17)21(26)23-14-12-22(13-15-23)11-10-20(25)24(16-22)18-7-3-4-8-18/h2,5-6,9,18H,3-4,7-8,10-16H2,1H3
• InChIKey: RODSHWCGCIZFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(2-methylbenzoyl)-2,9-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): 3.0239038
• LogD (pH = 7.4): 3.0239048
• Log P: 3.0239048
• 摩尔折射率: 103.5463 cm^3
• 极化性: 39.728043 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2