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

• ChemBase编号: 728458
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H](C1)CC2
• Canonical SMILES: O=c1cc([nH]c(=O)[nH]1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N5O3/c24-16-7-13(20-18(26)21-16)10-22-8-12-4-5-14(22)11-23(9-12)17(25)15-3-1-2-6-19-15/h1-3,6-7,12,14H,4-5,8-11H2,(H2,20,21,24,26)/t12-,14-/m1/s1
• InChIKey: WTDNHJSBGWSLHG-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6379119
• LogD (pH = 7.4): -0.42338985
• Log P: -0.32492933
• 摩尔折射率: 95.3432 cm^3
• 极化性: 35.939346 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3