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

• ChemBase编号: 576717
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-14-18(20(27)23-21(28)22-14)9-19(26)25-12-16-7-8-17(13-25)24(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H2,22,23,27,28)/t16-,17-/m1/s1
• InChIKey: XKUNPRJICDJALF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.958039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3184621
• LogD (pH = 7.4): -0.592694
• Log P: 0.45159844
• 摩尔折射率: 106.5116 cm^3
• 极化性: 40.68649 Å^3
• 极化表面积: 81.75 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: 2.14
• LOG S: -3.82
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4