(1R,4S)-2-[2-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 468592
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2c(c3cnc(cc3)OC)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cn1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C18H19N3O2/c1-23-16-7-5-13(10-20-16)17-15(3-2-8-19-17)18(22)21-11-12-4-6-14(21)9-12/h2-3,5,7-8,10,12,14H,4,6,9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: MZZIBPKWVAQESB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(6-methoxypyridin-3-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: 3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6'-methoxy-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1056154
• LogD (pH = 7.4): 2.107307
• Log P: 2.1073284
• 摩尔折射率: 86.7091 cm^3
• 极化性: 34.432426 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3