[(3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 515608
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C19H28F2N2O2/c1-25-18-6-5-17(20)19(21)16(18)12-23-10-14(15(11-23)13-24)9-22-7-3-2-4-8-22/h5-6,14-15,24H,2-4,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: AVFSBKWRDUIAPP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,3-difluoro-6-methoxybenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0654893
• LogD (pH = 7.4): -0.48762113
• Log P: 1.9469872
• 摩尔折射率: 95.5095 cm^3
• 极化性: 36.50126 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.03
• LOG S: -2.51
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6