(3-{[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 794380
• 分子式: C17H18ClNO2S
• 平均质量: 335.84832
• 单一同位素质量: 335.0746775
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)sc(cc1)Cl
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C17H18ClNO2S/c18-16-5-4-15(22-16)17(21)19-7-6-13(10-19)8-12-2-1-3-14(9-12)11-20/h1-5,9,13,20H,6-8,10-11H2
• InChIKey: CTQNFNBUMKBGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(5-chloro-2-thienyl)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): 3.5359535
• LogD (pH = 7.4): 3.5359535
• Log P: 3.5359535
• 摩尔折射率: 89.3089 cm^3
• 极化性: 34.308136 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4