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

• ChemBase编号: 794904
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-17-5-3-6-19(13-17)15-25-11-4-9-23(22(25)28)10-12-26(16-23)21(27)20-8-7-18(2)24-14-20/h3,5-8,13-14H,4,9-12,15-16H2,1-2H3
• InChIKey: PNZCMYJKFYKRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(6-methyl-3-pyridinyl)carbonyl]-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): 2.3460453
• LogD (pH = 7.4): 2.3743653
• Log P: 2.3747396
• 摩尔折射率: 109.6311 cm^3
• 极化性: 41.708202 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: 2.25
• LOG S: -4.79
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3