N-ethyl-5-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 348479
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(nc3)NCC)C[C@H](C1)CC2)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-3-16-15-17-6-12(7-18-15)14(21)20-9-11-4-5-13(20)10-19(8-11)24(2,22)23/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,16,17,18)/t11-,13+/m0/s1
• InChIKey: YKMBLYOWEMZFNG-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.317943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0048481
• LogD (pH = 7.4): -1.0047623
• Log P: -1.0047611
• 摩尔折射率: 92.2262 cm^3
• 极化性: 34.88674 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.83
• LOG S: -2.38
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3