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

• ChemBase编号: 692749
• 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)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-21-18-9-15(6-8-23-18)20(27)25-12-14-4-5-17(25)13-24(11-14)19(26)16-3-2-7-22-10-16/h2-3,6-10,14,17H,4-5,11-13H2,1H3,(H,21,23)/t14-,17+/m0/s1
• InChIKey: KUSOHXRRIKQITM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[(1S*,5R*)-3-(3-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): 0.3089957
• LogD (pH = 7.4): 0.40011373
• Log P: 0.40140355
• 摩尔折射率: 103.9365 cm^3
• 极化性: 38.228367 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: -0.49
• LOG S: -2.76
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3