(3R,4R)-3-cyclobutyl-4-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 693038
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: [C@]1([C@@H](CN(C1)Cc1nccs1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1nccs1
• InChI: InChI=1S/C13H20N2OS/c1-10-7-15(8-12-14-5-6-17-12)9-13(10,16)11-3-2-4-11/h5-6,10-11,16H,2-4,7-9H2,1H3/t10-,13+/m1/s1
• InChIKey: FQXRRCIXHIZKRW-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(1,3-thiazol-2-ylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9534855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9481631
• LogD (pH = 7.4): 0.8175131
• Log P: 1.5329399
• 摩尔折射率: 68.844 cm^3
• 极化性: 27.210716 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 2.47
• LOG S: -2.14
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3