3-(2-amino-1,3-thiazol-4-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}propan-1-one

• ChemBase编号: 698221
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C13H22N4O2S/c1-16(2)8-13(19)5-6-17(9-13)11(18)4-3-10-7-20-12(14)15-10/h7,19H,3-6,8-9H2,1-2H3,(H2,14,15)
• InChIKey: NJBRIUXVVGIQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}propan-1-one
• 别名: 1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9726214
• LogD (pH = 7.4): -2.314423
• Log P: -0.7154818
• 摩尔折射率: 79.3081 cm^3
• 极化性: 30.330416 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.89
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5