2-(4-fluoro-2-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 864972
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C19H27FN2O2/c1-14-8-18(20)5-4-15(14)9-19(24)22-11-16(17(12-22)13-23)10-21-6-2-3-7-21/h4-5,8,16-17,23H,2-3,6-7,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: LHCJTLCMTSLYJO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4-fluoro-2-methylphenyl)acetyl]-4-(pyrrolidin-1-ylmethyl)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): -2.0012672
• LogD (pH = 7.4): -0.66987777
• Log P: 1.3675703
• 摩尔折射率: 93.6506 cm^3
• 极化性: 35.74903 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: 1.61
• LOG S: -3.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5