(1R,3R,5S)-3-(4-methoxyphenyl)-8-(5-methylpyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 791404
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C20H23N3O2/c1-13-11-22-19(12-21-13)20(24)23-16-5-6-17(23)10-15(9-16)14-3-7-18(25-2)8-4-14/h3-4,7-8,11-12,15-17H,5-6,9-10H2,1-2H3/t15-,16+,17-
• InChIKey: CRYAGTRNOHBPOX-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-(5-methylpyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-(5-methylpyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[(5-methyl-2-pyrazinyl)carbonyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.991962
• LogD (pH = 7.4): 1.9919634
• Log P: 1.9919634
• 摩尔折射率: 94.9657 cm^3
• 极化性: 36.68551 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: 2.21
• LOG S: -3.55
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3