N-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 533591
• 分子式: C11H22N2O4S
• 平均质量: 278.36838
• 单一同位素质量: 278.13002819
• SMILES: N1(C(=O)CCNS(=O)(=O)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CCNS(=O)(=O)C
• InChI: InChI=1S/C11H22N2O4S/c1-10(2)7-13(8-11(10,3)15)9(14)5-6-12-18(4,16)17/h12,15H,5-8H2,1-4H3/t11-/m0/s1
• InChIKey: ZQZJYTVDSHIXOT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4458171
• LogD (pH = 7.4): -1.4458748
• Log P: -1.4458163
• 摩尔折射率: 67.6196 cm^3
• 极化性: 27.501574 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: -0.69
• LOG S: -1.95
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3