3-(2,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 699671
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-17-5-3-14(18(21)9-17)4-6-19(25)23-11-15(16(12-23)13-24)10-22-7-1-2-8-22/h3,5,9,15-16,24H,1-2,4,6-8,10-13H2/t15-,16-/m1/s1
• InChIKey: VGORJIJMSWAUHG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(2,4-difluorophenyl)propanoyl]-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): -1.9274181
• LogD (pH = 7.4): -0.5960286
• Log P: 1.4414195
• 摩尔折射率: 93.4268 cm^3
• 极化性: 35.53534 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: 1.75
• LOG S: -3.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6