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

• ChemBase编号: 699942
• 分子式: C17H23ClF2N2O
• 平均质量: 344.8271264
• 单一同位素质量: 344.14669749
• SMILES: c1(c(c(ccc1F)F)Cl)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C17H23ClF2N2O/c18-17-14(15(19)3-4-16(17)20)10-22-8-12(13(9-22)11-23)7-21-5-1-2-6-21/h3-4,12-13,23H,1-2,5-11H2/t12-,13-/m1/s1
• InChIKey: DPQKZTHIZVOTJE-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5732371
• LogD (pH = 7.4): -0.27311498
• Log P: 2.2641344
• 摩尔折射率: 89.2501 cm^3
• 极化性: 34.080154 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5