1-methyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 861226
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)c1cc(ccc1)C)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H29N5O/c1-17-4-3-5-19(12-17)21-24-13-18(14-25-21)15-27-11-10-26(2)22(16-27)7-6-20(28)23-9-8-22/h3-5,12-14H,6-11,15-16H2,1-2H3,(H,23,28)
• InChIKey: NNCDHGNYXFNCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 摩尔折射率: 122.4815 cm^3
• 极化性: 43.64794 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.450494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3387276
• LogD (pH = 7.4): 0.36036918
• Log P: 1.8555222

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.63