(1R,4S)-2-[2-(5-chloro-2-methoxyphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 821760
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: N1(C(=O)c2c(c3c(ccc(c3)Cl)OC)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2)Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-24-17-7-5-13(20)10-16(17)18-15(3-2-8-21-18)19(23)22-11-12-4-6-14(22)9-12/h2-3,5,7-8,10,12,14H,4,6,9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: HUTYKWYNRITVCC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(5-chloro-2-methoxyphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(5-chloro-2-methoxyphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-{[2-(5-chloro-2-methoxyphenyl)pyridin-3-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3341238
• LogD (pH = 7.4): 3.3345823
• Log P: 3.334588
• 摩尔折射率: 93.3573 cm^3
• 极化性: 37.184578 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3