(1R,5R)-6-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 571949
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H26N6O2/c1-4-18-16-19-7-13(8-20-16)15(24)23-10-12-5-6-14(23)11-22(9-12)17(25)21(2)3/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,18,19,20)/t12-,14+/m0/s1
• InChIKey: LNXRXTUEWGLDMJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3179655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38608074
• LogD (pH = 7.4): -0.38599446
• Log P: -0.38599336
• 摩尔折射率: 97.0953 cm^3
• 极化性: 35.55507 Å^3
• 极化表面积: 81.67 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: -0.47
• LOG S: -2.63
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3