[3-({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 769521
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C17H21N3O2S/c1-18-17-19-15(11-23-17)16(22)20-6-5-13(9-20)7-12-3-2-4-14(8-12)10-21/h2-4,8,11,13,21H,5-7,9-10H2,1H3,(H,18,19)
• InChIKey: TYACUJWZFNWDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {3-[(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.975171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.054695
• LogD (pH = 7.4): 2.0547025
• Log P: 2.0547028
• 摩尔折射率: 92.9578 cm^3
• 极化性: 34.47283 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5