(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 641471
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C17H20N2O2S/c1-11-8-19(9-17(11,21)13-3-2-4-13)16(20)12-5-6-14-15(7-12)22-10-18-14/h5-7,10-11,13,21H,2-4,8-9H2,1H3/t11-,17+/m1/s1
• InChIKey: AIVAPOGPGICHEG-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.297729
• LogD (pH = 7.4): 2.2978013
• Log P: 2.2978022
• 摩尔折射率: 85.7084 cm^3
• 极化性: 34.194557 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.41
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2