[(3R,4R)-1-[3-(difluoromethoxy)benzoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 728581
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C19H27F2N3O3/c1-22-5-7-23(8-6-22)10-15-11-24(12-16(15)13-25)18(26)14-3-2-4-17(9-14)27-19(20)21/h2-4,9,15-16,19,25H,5-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: AJWDPSJWDDNKTO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(difluoromethoxy)benzoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(difluoromethoxy)benzoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[3-(difluoromethoxy)benzoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9370034
• LogD (pH = 7.4): -0.18502648
• Log P: 0.9416907
• 摩尔折射率: 99.3228 cm^3
• 极化性: 37.6432 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.85
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6