3-[(dimethylamino)methyl]-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 855149
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1sc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-19-15(14-7-5-4-6-8-14)16(24-13)17(22)21-10-9-18(23,12-21)11-20(2)3/h4-8,23H,9-12H2,1-3H3
• InChIKey: KTWXABCXSPGHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7769055
• LogD (pH = 7.4): -0.17898011
• Log P: 1.419124
• 摩尔折射率: 95.8948 cm^3
• 极化性: 37.968113 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.8
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4