5-({[(2-chloro-3,6-difluorophenyl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 746982
• 分子式: C15H19ClF2N2O
• 平均质量: 316.7739664
• 单一同位素质量: 316.11539736
• SMILES: c1(CN(CC2NC(=O)CC2)C(C)C)c(c(ccc1F)F)Cl
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C15H19ClF2N2O/c1-9(2)20(7-10-3-6-14(21)19-10)8-11-12(17)4-5-13(18)15(11)16/h4-5,9-10H,3,6-8H2,1-2H3,(H,19,21)
• InChIKey: CNHWOWFVYUWTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2-chloro-3,6-difluorophenyl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(2-chloro-3,6-difluorophenyl)methyl](isopropyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[(2-chloro-3,6-difluorobenzyl)(isopropyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.293542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7303164
• LogD (pH = 7.4): 2.8183856
• Log P: 2.886107
• 摩尔折射率: 78.9648 cm^3
• 极化性: 30.229486 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.23
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5