N-methyl-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 488928
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H22N6O2/c1-20-17-8-14(4-5-23-17)18(26)25-11-13-2-3-15(25)12-24(10-13)19(27)16-9-21-6-7-22-16/h4-9,13,15H,2-3,10-12H2,1H3,(H,20,23)/t13-,15+/m0/s1
• InChIKey: UHWILUDVJOQCTJ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5178882
• LogD (pH = 7.4): -0.43164575
• Log P: -0.43041855
• 摩尔折射率: 101.4076 cm^3
• 极化性: 37.367264 Å^3
• 极化表面积: 91.32 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: -0.88
• LOG S: -2.43
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3