5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 316867
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N4O3/c1-22-13-17(18(25)21-20(22)27)19(26)24-11-15-7-8-16(12-24)23(10-15)9-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,21,25,27)/t15-,16-/m1/s1
• InChIKey: SPWORAFCHXBHEL-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.124281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2064126
• LogD (pH = 7.4): -0.4833033
• Log P: 0.2892374
• 摩尔折射率: 101.04 cm^3
• 极化性: 38.849022 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3