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

• ChemBase编号: 358556
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H25FN2O2/c1-11-6-12(2-5-17(11)20)13-7-14-3-4-15(8-13)22(14)19(24)18-9-16(23)10-21-18/h2,5-6,13-16,18,21,23H,3-4,7-10H2,1H3/t13-,14+,15-,16-,18+/m1/s1
• InChIKey: AAXPGXUTGQHHLM-DXWTWGPWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2476004
• LogD (pH = 7.4): 0.11447057
• Log P: 1.8482146
• 摩尔折射率: 89.9224 cm^3
• 极化性: 35.02946 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2