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

• ChemBase编号: 655012
• 分子式: C19H21FN2OS
• 平均质量: 344.4462432
• 单一同位素质量: 344.13586252
• SMILES: C(=O)(c1c(ncs1)C)N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1scnc1C
• InChI: InChI=1S/C19H21FN2OS/c1-11-7-13(3-6-17(11)20)14-8-15-4-5-16(9-14)22(15)19(23)18-12(2)21-10-24-18/h3,6-7,10,14-16H,4-5,8-9H2,1-2H3/t14-,15+,16-
• InChIKey: BGXZWIPTEMTGII-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(4-methyl-1,3-thiazole-5-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(4-methyl-1,3-thiazole-5-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6464708
• LogD (pH = 7.4): 3.6464846
• Log P: 3.6464849
• 摩尔折射率: 93.4384 cm^3
• 极化性: 35.190765 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2