1-methyl-4-(4-propylpyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 583394
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H27N5O2/c1-3-4-15-14(11-19-13-21-15)17(25)23-10-9-22(2)18(12-23)6-5-16(24)20-8-7-18/h11,13H,3-10,12H2,1-2H3,(H,20,24)
• InChIKey: KGBXMGZMVDWJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-propylpyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(4-propylpyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(4-propyl-5-pyrimidinyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.915463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.36077
• LogD (pH = 7.4): -0.67335176
• Log P: -0.23631658
• 摩尔折射率: 96.1777 cm^3
• 极化性: 36.538414 Å^3
• 极化表面积: 78.43 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: -0.84
• LOG S: -2.31
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3