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

• ChemBase编号: 551285
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCN1CCCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-22-8-3-9-23(13-12-22)10-7-21(26)24-11-6-19(16-24)14-18-4-2-5-20(15-18)17-25/h2,4-5,15,19,25H,3,6-14,16-17H2,1H3
• InChIKey: JZSTUZJPYDJSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.657372
• LogD (pH = 7.4): -1.1256192
• Log P: 1.0344476
• 摩尔折射率: 106.8277 cm^3
• 极化性: 41.37208 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 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: -2.93
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6