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

• ChemBase编号: 599371
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-22-21-23-10-18(11-24-21)20(27)26-14-17-8-9-19(26)15-25(13-17)12-16-6-4-3-5-7-16/h3-7,10-11,17,19H,2,8-9,12-15H2,1H3,(H,22,23,24)/t17-,19+/m0/s1
• InChIKey: MOFSRSFBOGZJTP-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.317978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85608345
• LogD (pH = 7.4): 0.89944106
• Log P: 1.9977788
• 摩尔折射率: 108.9666 cm^3
• 极化性: 40.59003 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5