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

• ChemBase编号: 819760
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=c1cc([nH]c(=O)[nH]1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18-8-16(20-19(25)21-18)12-23-11-15-6-7-17(23)13-22(10-15)9-14-4-2-1-3-5-14/h1-5,8,15,17H,6-7,9-13H2,(H2,20,21,24,25)/t15-,17+/m0/s1
• InChIKey: GQKPWUNQBGNDNA-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.0197332
• LogD (pH = 7.4): 0.054551385
• Log P: 0.96055436
• 摩尔折射率: 97.543 cm^3
• 极化性: 37.30871 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
• Acid pKa: 9.715113
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4