1-methyl-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 650933
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1cnc(nc1)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C21H27N5O/c1-16-4-3-5-18(12-16)19-23-13-17(14-24-19)15-26-9-6-21(7-10-26)20(27)22-8-11-25(21)2/h3-5,12-14H,6-11,15H2,1-2H3,(H,22,27)
• InChIKey: KTVMBTJKOGAVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.977326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3431771
• LogD (pH = 7.4): 0.7313514
• Log P: 1.6915003
• 摩尔折射率: 118.0427 cm^3
• 极化性: 41.803577 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3