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

• ChemBase编号: 662326
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-10-6-18(9-15(10,20)11-4-5-11)14(19)12-8-21-13(16-12)7-17(2)3/h8,10-11,20H,4-7,9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: IELJVXQWHVSRBC-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0066213035
• LogD (pH = 7.4): 0.74561363
• Log P: 0.772214
• 摩尔折射率: 82.7428 cm^3
• 极化性: 31.935246 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: -0.43
• LOG S: -2.4
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4