(4-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 657481
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H24N2O2/c1-2-17-7-8-18(20-17)19(23)21-10-9-16(12-21)11-14-3-5-15(13-22)6-4-14/h3-8,16,20,22H,2,9-13H2,1H3
• InChIKey: KJCLEVIEROYATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 13.835543
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5750003
• LogD (pH = 7.4): 2.5750003
• Log P: 2.5750003
• 摩尔折射率: 92.7643 cm^3
• 极化性: 35.00363 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.23
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5