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

• ChemBase编号: 496457
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C23H27N3O3/c1-17-7-8-19(14-24-17)21(27)26-12-10-23(16-26)9-4-11-25(22(23)28)15-18-5-3-6-20(13-18)29-2/h3,5-8,13-14H,4,9-12,15-16H2,1-2H3
• InChIKey: DOEGKBSRSJXFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6749525
• LogD (pH = 7.4): 1.7032727
• Log P: 1.7036469
• 摩尔折射率: 111.0531 cm^3
• 极化性: 42.466095 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.95
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3