(1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 385857
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H24N4O/c1-15-3-2-4-18(22-15)13-23-11-16-5-6-19(23)14-24(12-16)20(25)17-7-9-21-10-8-17/h2-4,7-10,16,19H,5-6,11-14H2,1H3/t16-,19-/m1/s1
• InChIKey: ORIMIPUAONPSFV-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3265948
• LogD (pH = 7.4): 1.0430297
• Log P: 1.1904143
• 摩尔折射率: 97.1694 cm^3
• 极化性: 37.5219 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.34
• LOG S: -1.95
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3