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

• ChemBase编号: 463337
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H24F2N2O/c18-16-4-3-13(7-17(16)19)8-21-10-14(15(11-21)12-22)9-20-5-1-2-6-20/h3-4,7,14-15,22H,1-2,5-6,8-12H2/t14-,15-/m1/s1
• InChIKey: AQYLFRWOPRROEL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3,4-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): -2.8397095
• LogD (pH = 7.4): -1.0027375
• Log P: 1.6600899
• 摩尔折射率: 84.4453 cm^3
• 极化性: 32.127537 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: 1.42
• LOG S: -1.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5