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

• ChemBase编号: 409813
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H26N4O3/c1-15-9-25(21(28)22-20(15)27)14-19(26)24-12-17-7-8-18(13-24)23(11-17)10-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3,(H,22,27,28)/t17-,18-/m1/s1
• InChIKey: OWAWAQHUNBYQGS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.016551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8959547
• LogD (pH = 7.4): -0.15619543
• Log P: 0.85107327
• 摩尔折射率: 105.4074 cm^3
• 极化性: 40.68649 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: 1.39
• LOG S: -3.17
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4