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

• ChemBase编号: 517695
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3c(=O)[nH]c(=O)[nH]c3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H22N4O4/c25-17(8-15-9-21-20(28)22-18(15)26)24-11-13-6-7-16(24)12-23(10-13)19(27)14-4-2-1-3-5-14/h1-5,9,13,16H,6-8,10-12H2,(H2,21,22,26,28)/t13-,16+/m0/s1
• InChIKey: MEKFIFFGBQPNQU-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19675875
• LogD (pH = 7.4): -0.19901071
• Log P: -0.19672959
• 摩尔折射率: 101.0216 cm^3
• 极化性: 38.369007 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.18
• LOG S: -3.45
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3