2-[(3-methoxyphenyl)methyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 865756
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C22H26N4O3/c1-16-19(12-23-15-24-16)21(28)25-8-6-22(7-9-25)11-20(27)26(14-22)13-17-4-3-5-18(10-17)29-2/h3-5,10,12,15H,6-9,11,13-14H2,1-2H3
• InChIKey: SVRUTUYXVLNORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(4-methylpyrimidin-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48585212
• LogD (pH = 7.4): 0.4858743
• Log P: 0.4858746
• 摩尔折射率: 109.8225 cm^3
• 极化性: 41.591637 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.43
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4