6-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 544577
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)5-6-21-9-13-3-4-15(21)11-20(8-13)10-14-7-16(22)19-17(23)18-14/h5,7,13,15H,3-4,6,8-11H2,1-2H3,(H2,18,19,22,23)/t13-,15+/m0/s1
• InChIKey: OHEDMOZDBVYSJP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.72477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5854008
• LogD (pH = 7.4): -0.4198918
• Log P: 0.567502
• 摩尔折射率: 92.0486 cm^3
• 极化性: 34.844402 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.12
• LOG S: -3.33
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4