(3-{[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 771347
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-21(2,3)23-10-8-19(14-23)20(25)22-9-7-17(13-22)11-16-5-4-6-18(12-16)15-24/h4-6,8,10,12,14,17,24H,7,9,11,13,15H2,1-3H3
• InChIKey: TVOCEPRKIPCACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(1-tert-butylpyrrole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.210551
• LogD (pH = 7.4): 3.2105513
• Log P: 3.2105513
• 摩尔折射率: 101.9154 cm^3
• 极化性: 38.685444 Å^3
• 极化表面积: 45.47 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: 1
• Log P: 1.94
• LOG S: -3.34
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5