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

• ChemBase编号: 724344
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cn3c(=O)nccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C16H22N4O3/c1-2-7-20-13-5-4-12(15(20)22)9-19(10-13)14(21)11-18-8-3-6-17-16(18)23/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: DNOBSKZTELMIED-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.214472
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66733783
• LogD (pH = 7.4): -0.6673375
• Log P: -0.6673375
• 摩尔折射率: 84.493 cm^3
• 极化性: 32.187393 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.58
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4