[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 356725
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-20(2)9-13-10-21(11-14(13)12-22)17(23)18(7-8-18)15-3-5-16(19)6-4-15/h3-6,13-14,22H,7-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: RMULZXIYUICDLN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2098198
• LogD (pH = 7.4): -0.7270854
• Log P: 1.0836262
• 摩尔折射率: 88.3417 cm^3
• 极化性: 33.98637 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5