N-{3-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 683582
• 分子式: C12H24N2O4S
• 平均质量: 292.39496
• 单一同位素质量: 292.14567826
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C12H24N2O4S/c1-9(2)12(16)8-14(7-10(12)3)11(15)5-6-13-19(4,17)18/h9-10,13,16H,5-8H2,1-4H3/t10-,12-/m1/s1
• InChIKey: RPUJWQLYAGLMPI-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0506734
• LogD (pH = 7.4): -1.0507312
• Log P: -1.0506725
• 摩尔折射率: 72.2723 cm^3
• 极化性: 29.32783 Å^3
• 极化表面积: 86.71 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: 2
• Log P: -0.35
• LOG S: -2.34
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4