1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase编号: 539746
• 分子式: C12H21NO4S
• 平均质量: 275.36444
• 单一同位素质量: 275.11912916
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C12H21NO4S/c1-9-7-13(8-12(9,15)10-3-4-10)11(14)5-6-18(2,16)17/h9-10,15H,3-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: QZJBDTUKYOZMQI-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3516077
• LogD (pH = 7.4): -1.3516077
• Log P: -1.3516076
• 摩尔折射率: 67.9565 cm^3
• 极化性: 27.458158 Å^3
• 极化表面积: 74.68 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: -0.87
• LOG S: -0.47
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4