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

• ChemBase编号: 551797
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C19H23NO3S/c1-23-13-17-5-6-18(24-17)19(22)20-8-7-15(11-20)9-14-3-2-4-16(10-14)12-21/h2-6,10,15,21H,7-9,11-13H2,1H3
• InChIKey: LQIGBQYCIUGWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {3-[(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.774129
• LogD (pH = 7.4): 2.774129
• Log P: 2.774129
• 摩尔折射率: 96.6954 cm^3
• 极化性: 36.738445 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6