[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-methylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 595849
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C16H23FN2O2/c1-11-6-14(17)4-5-15(11)16(21)19-8-12(7-18(2)3)13(9-19)10-20/h4-6,12-13,20H,7-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: NSHLZVDQVNJEIX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-methylbenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3118358
• LogD (pH = 7.4): -0.82909656
• Log P: 0.98160744
• 摩尔折射率: 82.0582 cm^3
• 极化性: 30.750566 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 0.08
• LOG S: -2.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4