N-[(1-{[2-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 834233
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(C1)CNC(=O)C1CCC1)F
• InChI: InChI=1S/C18H24F2N2O2/c19-18(20)24-16-7-2-1-4-15(16)12-22-9-8-13(11-22)10-21-17(23)14-5-3-6-14/h1-2,4,7,13-14,18H,3,5-6,8-12H2,(H,21,23)
• InChIKey: VZCYPCKZAGYRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(1-{[2-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• 别名: N-({1-[2-(difluoromethoxy)benzyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.19841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65430015
• LogD (pH = 7.4): 2.398963
• Log P: 2.9957078
• 摩尔折射率: 88.0168 cm^3
• 极化性: 33.82273 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 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: -3.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6