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

• ChemBase编号: 843645
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H28F2N2O2/c21-18-6-4-15(10-19(18)22)5-7-20(26)24-12-16(17(13-24)14-25)11-23-8-2-1-3-9-23/h4,6,10,16-17,25H,1-3,5,7-9,11-14H2/t16-,17-/m1/s1
• InChIKey: GMRQUVHBJUSUSO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3,4-difluorophenyl)propanoyl]-4-(piperidin-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): -1.446825
• LogD (pH = 7.4): -0.032924373
• Log P: 1.8859881
• 摩尔折射率: 98.0278 cm^3
• 极化性: 37.364307 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6