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

• ChemBase编号: 635580
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H25N5O2/c1-12-10-14(20-13(2)19-12)16(24)22-9-8-21(3)17(11-22)5-4-15(23)18-7-6-17/h10H,4-9,11H2,1-3H3,(H,18,23)
• InChIKey: LYNLCHCZBVUWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7496417
• LogD (pH = 7.4): -1.0449438
• Log P: -0.58291787
• 摩尔折射率: 91.2022 cm^3
• 极化性: 34.63246 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.06
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1