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

• ChemBase编号: 433016
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC21CNCC2
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CNCC2
• InChI: InChI=1S/C16H22N2O/c1-13-4-2-5-14(10-13)11-18-9-3-6-16(15(18)19)7-8-17-12-16/h2,4-5,10,17H,3,6-9,11-12H2,1H3
• InChIKey: RLANWUSTDBQTPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2399118
• LogD (pH = 7.4): -0.9542928
• Log P: 1.9969251
• 摩尔折射率: 76.9601 cm^3
• 极化性: 29.948153 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.11
• LOG S: -2.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2