(1S,5R)-3-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 582505
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3nc([nH]c(=O)c3)N)C[C@@H]1CC2)C
• Canonical SMILES: Nc1nc(cc(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C14H19N5O3/c1-18-10-3-2-8(13(18)22)6-19(7-10)12(21)5-9-4-11(20)17-14(15)16-9/h4,8,10H,2-3,5-7H2,1H3,(H3,15,16,17,20)/t8-,10+/m0/s1
• InChIKey: JNOJSSLTGMTMHC-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-amino-6-oxo-1,6-dihydro-4-pyrimidinyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.141182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8469176
• LogD (pH = 7.4): -1.8343234
• Log P: -1.8271228
• 摩尔折射率: 79.1633 cm^3
• 极化性: 29.689507 Å^3
• 极化表面积: 108.1 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: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.71
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 2