1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 781758
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc(C)cc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-17-14-19(18-6-4-3-5-7-18)25-20(24-17)15-27-13-12-26(2)22(16-27)9-8-21(28)23-11-10-22/h3-7,14H,8-13,15-16H2,1-2H3,(H,23,28)
• InChIKey: FXXLVRPPUGLDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.335699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3661046
• LogD (pH = 7.4): 0.37624088
• Log P: 1.7155536
• 摩尔折射率: 110.8956 cm^3
• 极化性: 44.336494 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: 1.27
• LOG S: -3.05
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3