2-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 664916
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O3/c20-17-3-1-2-14(8-17)9-19(25)22-11-15(16(12-22)13-23)10-21-6-4-18(24)5-7-21/h1-3,8,15-16,18,23-24H,4-7,9-13H2/t15-,16-/m1/s1
• InChIKey: OBNJVHGSVRYQBM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: 1-{[(3R*,4R*)-1-[(3-fluorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3379827
• LogD (pH = 7.4): -1.6724457
• Log P: -0.23358898
• 摩尔折射率: 94.7927 cm^3
• 极化性: 36.468933 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5