(1S,5R)-3-(2-amino-9H-purin-6-yl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 317170
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)c2c(nc(n1)N)[nH]cn2
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(N)nc2c1nc[nH]2)C
• InChI: InChI=1S/C17H23N7O/c1-10(2)5-6-24-12-4-3-11(16(24)25)7-23(8-12)15-13-14(20-9-19-13)21-17(18)22-15/h5,9,11-12H,3-4,6-8H2,1-2H3,(H3,18,19,20,21,22)/t11-,12+/m0/s1
• InChIKey: ZELQPCLTYOQRGZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-9H-purin-6-yl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-9H-purin-6-yl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-9H-purin-6-yl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.704637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3744081
• LogD (pH = 7.4): 1.3727926
• Log P: 1.374733
• 摩尔折射率: 97.6368 cm^3
• 极化性: 36.095116 Å^3
• 极化表面积: 104.03 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: 2.22
• LOG S: -3.58
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3