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

• ChemBase编号: 520230
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-23-20(27)17(10-22-21(23)28)9-19(26)25-13-16-7-8-18(25)14-24(12-16)11-15-5-3-2-4-6-15/h2-6,10,16,18H,7-9,11-14H2,1H3,(H,22,28)/t16-,18+/m0/s1
• InChIKey: XNKZJQZOKBGTGV-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.565827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4297237
• LogD (pH = 7.4): -0.7619296
• Log P: 0.53792375
• 摩尔折射率: 105.5892 cm^3
• 极化性: 40.686493 Å^3
• 极化表面积: 72.96 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: 2.01
• LOG S: -3.71
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4