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

• ChemBase编号: 465765
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-21-18-10-15(7-9-23-18)19(26)25-12-14-5-6-16(25)13-24(11-14)20(27)17-4-2-3-8-22-17/h2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,21,23)/t14-,16+/m0/s1
• InChIKey: OXCWBEYTSXXSBD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69976896
• LogD (pH = 7.4): 0.7860265
• Log P: 0.78725386
• 摩尔折射率: 103.5645 cm^3
• 极化性: 38.233242 Å^3
• 极化表面积: 78.43 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: -0.2
• LOG S: -3.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3