(3R,4R)-3-cyclobutyl-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 322027
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-11-7-19(10-16(11,21)12-5-4-6-12)15(20)13-9-22-14(17-13)8-18(2)3/h9,11-12,21H,4-8,10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: LPCBVOOHXIZDBG-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.93376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43794736
• LogD (pH = 7.4): 1.1901823
• Log P: 1.2167827
• 摩尔折射率: 87.3438 cm^3
• 极化性: 33.768894 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: 0.14
• LOG S: -2.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4