7-methyl-2-(1-phenylcyclopentanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 635920
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-22-14-7-10-20(18(22)24)13-15-23(16-20)19(25)21(11-5-6-12-21)17-8-3-2-4-9-17/h2-4,8-9H,5-7,10-16H2,1H3
• InChIKey: KLCYZIYUGQGMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-phenylcyclopentanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(1-phenylcyclopentanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(1-phenylcyclopentyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.727724
• LogD (pH = 7.4): 2.7277246
• Log P: 2.7277248
• 摩尔折射率: 98.0694 cm^3
• 极化性: 38.17866 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: 2.91
• LOG S: -4.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2