(1S,6R)-3-methyl-9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 819113
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C14H21N5O/c1-9-6-12(15-2)17-14(16-9)19-10-4-5-11(19)8-18(3)13(20)7-10/h6,10-11H,4-5,7-8H2,1-3H3,(H,15,16,17)/t10-,11+/m1/s1
• InChIKey: PGTLTUSDWKAGCJ-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0097487
• LogD (pH = 7.4): 0.2730143
• Log P: 0.7443834
• 摩尔折射率: 79.5077 cm^3
• 极化性: 28.9235 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2