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

• ChemBase编号: 496289
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: N1(C(=O)c2c(nccc2)c2ccc(S(=O)(=O)C)cc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1ccc(cc1)S(=O)(=O)C)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H20N2O3S/c1-25(23,24)16-8-5-14(6-9-16)18-17(3-2-10-20-18)19(22)21-12-13-4-7-15(21)11-13/h2-3,5-6,8-10,13,15H,4,7,11-12H2,1H3/t13-,15+/m0/s1
• InChIKey: VCXDBZFLSFSBJG-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.683245
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7266991
• LogD (pH = 7.4): 1.7285001
• Log P: 1.7285231
• 摩尔折射率: 96.0929 cm^3
• 极化性: 38.78452 Å^3
• 极化表面积: 67.34 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: -0.1
• LOG S: -3.02
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 3