(1S,5R)-3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 826645
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(nc(nc3C)N)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)7-8-25-16-6-5-15(19(25)27)10-24(11-16)18(26)9-17-13(3)22-20(21)23-14(17)4/h7,15-16H,5-6,8-11H2,1-4H3,(H2,21,22,23)/t15-,16+/m0/s1
• InChIKey: WBYIGYARDFVOOL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38825196
• LogD (pH = 7.4): 0.55676174
• Log P: 0.5594095
• 摩尔折射率: 106.1378 cm^3
• 极化性: 39.71871 Å^3
• 极化表面积: 92.42 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: 1
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4