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

• ChemBase编号: 515133
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C14H23N3O2S/c1-4-5-12-15-11(8-20-12)13(18)17-7-6-14(19,10-17)9-16(2)3/h8,19H,4-7,9-10H2,1-3H3
• InChIKey: OVZDPQFAUMJMRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9826355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4114544
• LogD (pH = 7.4): -0.8135401
• Log P: 0.78456366
• 摩尔折射率: 80.2024 cm^3
• 极化性: 30.7402 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.66
• LOG S: -2.12
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5