1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 645880
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(n(c1C)c1ccccc1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-12-18(16(2)23(15)17-8-6-5-7-9-17)19(24)22-11-10-20(25,14-22)13-21(3)4/h5-9,12,25H,10-11,13-14H2,1-4H3
• InChIKey: LXJOEVPHGIDGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.982714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3636235
• LogD (pH = 7.4): 0.23428857
• Log P: 1.8323926
• 摩尔折射率: 111.7492 cm^3
• 极化性: 38.983322 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4