3-[(dimethylamino)methyl]-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 673125
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(ncc(s1)CN1CC(CC1)(CN(C)C)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-20(2)12-18(22)7-8-21(13-18)11-16-10-19-17(24-16)14-5-4-6-15(9-14)23-3/h4-6,9-10,22H,7-8,11-13H2,1-3H3
• InChIKey: LLAMRHISHYMCKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.911241
• LogD (pH = 7.4): -0.38104248
• Log P: 1.7734869
• 摩尔折射率: 107.9256 cm^3
• 极化性: 38.570892 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.64
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6