(3R,4R)-3-cyclobutyl-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 551117
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-9-18(11-16(12,19)14-4-3-5-14)15-7-6-13(8-17-15)10-22(2,20)21/h6-8,12,14,19H,3-5,9-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: QRFCEIPOVRIZDJ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.936853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3298093
• LogD (pH = 7.4): 0.9281135
• Log P: 0.94685763
• 摩尔折射率: 87.3557 cm^3
• 极化性: 34.177567 Å^3
• 极化表面积: 70.5 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: 0.19
• LOG S: -1.73
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4