N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyacetyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 564106
• 分子式: C10H18N2O4S
• 平均质量: 262.32592
• 单一同位素质量: 262.09872807
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)CO)C1CC1)C
• Canonical SMILES: OCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)C
• InChI: InChI=1S/C10H18N2O4S/c1-17(15,16)11-9-5-12(10(14)6-13)4-8(9)7-2-3-7/h7-9,11,13H,2-6H2,1H3/t8-,9+/m1/s1
• InChIKey: QZNBBPHPGMONIK-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyacetyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyacetyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-glycoloyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.397405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1879003
• LogD (pH = 7.4): -2.1882823
• Log P: -2.1878953
• 摩尔折射率: 61.2865 cm^3
• 极化性: 24.972288 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: -1.28
• LOG S: -1.33
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3