5-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylpyrimidin-2-amine

• ChemBase编号: 650787
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2c(nc(nc2)N)C)[C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-14-18(9-22-20(21)23-14)19(26)25-12-16-7-8-17(25)13-24(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H2,21,22,23)/t16-,17+/m1/s1
• InChIKey: PTAUAZOAXYCPQP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylpyrimidin-2-amine
• 别名: 5-{[(1R*,5S*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.989278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4004081
• LogD (pH = 7.4): 0.35314262
• Log P: 1.470637
• 摩尔折射率: 103.3161 cm^3
• 极化性: 38.67128 Å^3
• 极化表面积: 75.35 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: 1.19
• LOG S: -2.78
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3