2-(4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 610794
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COc2ccc(CN3CC(CC3)COC)cc2)CCCC1
• Canonical SMILES: COCC1CCN(C1)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-23-14-17-8-11-20(13-17)12-16-4-6-18(7-5-16)24-15-19(22)21-9-2-3-10-21/h4-7,17H,2-3,8-15H2,1H3
• InChIKey: CMTQJKZQCPIBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 3-(methoxymethyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]pyrrolidine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9773152
• LogD (pH = 7.4): -0.47088116
• Log P: 1.2999365
• 摩尔折射率: 94.8988 cm^3
• 极化性: 36.909676 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7