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

• ChemBase编号: 361847
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H28N6O/c1-22-10-11-24(15-5-8-20-17(19)21-15)13-18(22)6-4-16(25)23(9-7-18)12-14-2-3-14/h5,8,14H,2-4,6-7,9-13H2,1H3,(H2,19,20,21)
• InChIKey: ALEUPZPGFYLWAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.826845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.835514
• LogD (pH = 7.4): -0.2228989
• Log P: 0.74583113
• 摩尔折射率: 99.7137 cm^3
• 极化性: 37.154778 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.82
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3