2-(1-methylcyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 574231
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)C2(CC2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H28N2O2/c1-16-5-3-6-17(13-16)14-22-11-4-7-21(19(22)25)10-12-23(15-21)18(24)20(2)8-9-20/h3,5-6,13H,4,7-12,14-15H2,1-2H3
• InChIKey: SUJXMWAMUQOZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylcyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-methylcyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(1-methylcyclopropyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.942677
• LogD (pH = 7.4): 2.942678
• Log P: 2.942678
• 摩尔折射率: 98.4262 cm^3
• 极化性: 38.101135 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.23