(1S,6R)-9-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 538342
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H26N6O2/c1-12-15(11-20-18(21-12)23-7-5-22(2)6-8-23)17(26)24-13-3-4-14(24)10-19-16(25)9-13/h11,13-14H,3-10H2,1-2H3,(H,19,25)/t13-,14+/m1/s1
• InChIKey: RGUWZKRFZRSRTN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.601165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.07035
• LogD (pH = 7.4): -0.6009059
• Log P: -0.40141633
• 摩尔折射率: 99.0256 cm^3
• 极化性: 36.972477 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.33
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2