N-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 766588
• 分子式: C12H22N2O4S
• 平均质量: 290.37908
• 单一同位素质量: 290.13002819
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CNS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C12H22N2O4S/c1-9-7-14(11(15)6-13-19(2,17)18)8-12(9,16)10-4-3-5-10/h9-10,13,16H,3-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: VGWDBURMDNJEOD-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.964942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3068558
• LogD (pH = 7.4): -1.3078887
• Log P: -1.3068426
• 摩尔折射率: 70.3717 cm^3
• 极化性: 28.617807 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.23
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3