1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 700892
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-21-7-3-8-22(11-10-21)15-20(25)23-9-6-18(14-23)12-17-4-2-5-19(13-17)16-24/h2,4-5,13,18,24H,3,6-12,14-16H2,1H3
• InChIKey: LUYAFGLVBKBVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: [3-({1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3-pyrrolidinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.230333
• LogD (pH = 7.4): -0.48945668
• Log P: 0.79743475
• 摩尔折射率: 102.1283 cm^3
• 极化性: 39.52874 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5