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

• ChemBase编号: 519525
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-20-18-10-15(4-7-21-18)19(24)23-12-14-2-3-17(23)13-22(11-14)16-5-8-25-9-6-16/h4,7,10,14,16-17H,2-3,5-6,8-9,11-13H2,1H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: AJIQWXPIXYTUGH-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-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): -2.821136
• LogD (pH = 7.4): -1.2238009
• Log P: 0.4991933
• 摩尔折射率: 99.6272 cm^3
• 极化性: 37.381973 Å^3
• 极化表面积: 57.7 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: 2.43
• LOG S: -3.79
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3