(3R)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 570003
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H23N3O2S/c1-6-15-12-16-9(2)10(20-12)11(18)17-7-13(3,4)14(5,19)8-17/h19H,6-8H2,1-5H3,(H,15,16)/t14-/m0/s1
• InChIKey: YZVQAOPKKYISOG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.129755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.217847
• LogD (pH = 7.4): 1.218026
• Log P: 1.2180283
• 摩尔折射率: 81.1859 cm^3
• 极化性: 30.362566 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.88
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3