(1S,6R)-9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 716633
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C16H23N5O2/c1-9(2)5-10-6-13(20-16(17)19-10)15(23)21-11-3-4-12(21)8-18-14(22)7-11/h6,9,11-12H,3-5,7-8H2,1-2H3,(H,18,22)(H2,17,19,20)/t11-,12+/m1/s1
• InChIKey: FVAZMHHLVDJGPF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.716246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63190854
• LogD (pH = 7.4): 0.63246095
• Log P: 0.6324682
• 摩尔折射率: 86.6518 cm^3
• 极化性: 32.49854 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 0.42
• LOG S: -1.87
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3