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

• ChemBase编号: 572487
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-21-9-18(19(25)22-14)20(26)24-12-16-7-8-17(13-24)23(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,21,22,25)/t16-,17-/m1/s1
• InChIKey: TYOPNEWVWWNOAH-IAGOWNOFSA-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]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.149224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.079141
• LogD (pH = 7.4): -0.3523679
• Log P: 0.4756437
• 摩尔折射率: 99.5237 cm^3
• 极化性: 38.35184 Å^3
• 极化表面积: 65.01 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: 0.52
• LOG S: -2.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3