3-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 777227
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H28F2N2O3/c21-18-3-1-14(9-19(18)22)2-4-20(27)24-11-15(16(12-24)13-25)10-23-7-5-17(26)6-8-23/h1,3,9,15-17,25-26H,2,4-8,10-13H2/t15-,16-/m1/s1
• InChIKey: FMNGFWOSLZDLES-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: 1-{[(3R*,4R*)-1-[3-(3,4-difluorophenyl)propanoyl]-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): -2.7507124
• LogD (pH = 7.4): -1.0851752
• Log P: 0.35368162
• 摩尔折射率: 99.6101 cm^3
• 极化性: 38.02715 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.59
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6