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

• ChemBase编号: 636282
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2ccc(cc2)OC)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H22N2O2S/c1-12-20-18(11-24-12)19(22)21-15-5-6-16(21)10-14(9-15)13-3-7-17(23-2)8-4-13/h3-4,7-8,11,14-16H,5-6,9-10H2,1-2H3/t14-,15+,16-
• InChIKey: BTBUGYMIXVHMMG-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-(2-methyl-1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-(2-methyl-1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 3.0777926
• LogD (pH = 7.4): 3.0777955
• Log P: 3.0777955
• 摩尔折射率: 94.3371 cm^3
• 极化性: 36.262558 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: 2.2
• LOG S: -3.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3