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

• ChemBase编号: 863098
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O2/c1-3-18-12-16(10-11-23-18)22(25)24-19-6-7-20(24)14-17(13-19)15-4-8-21(26-2)9-5-15/h4-5,8-12,17,19-20H,3,6-7,13-14H2,1-2H3/t17-,19+,20-
• InChIKey: BRSQJJCSFIJAJM-FNLKRUPLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5145087
• LogD (pH = 7.4): 3.5241964
• Log P: 3.5243213
• 摩尔折射率: 102.1215 cm^3
• 极化性: 39.412994 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4