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

• ChemBase编号: 787648
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H26F2N2O2/c1-24-17-5-4-16(19)18(20)15(17)11-22-9-13(14(10-22)12-23)8-21-6-2-3-7-21/h4-5,13-14,23H,2-3,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: NNVHEDDLJAUNNM-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5227563
• LogD (pH = 7.4): -1.0444547
• Log P: 1.5024185
• 摩尔折射率: 90.9085 cm^3
• 极化性: 34.669083 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: 1.46
• LOG S: -1.92
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6