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

• ChemBase编号: 690893
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2cnccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-17-5-2-6-18(13-17)15-24-11-4-8-22(21(24)27)9-12-25(16-22)20(26)19-7-3-10-23-14-19/h2-3,5-7,10,13-14H,4,8-9,11-12,15-16H2,1H3
• InChIKey: JKBUNXJWBLPDPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2384272
• LogD (pH = 7.4): 2.2433066
• Log P: 2.2433693
• 摩尔折射率: 105.0396 cm^3
• 极化性: 39.943314 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3