N-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 493278
• 分子式: C12H19N3O4S
• 平均质量: 301.36196
• 单一同位素质量: 301.1096271
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CNS(=O)(=O)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C12H19N3O4S/c1-8-3-4-11(19-8)9-6-15(7-10(9)13)12(16)5-14-20(2,17)18/h3-4,9-10,14H,5-7,13H2,1-2H3/t9-,10-/m0/s1
• InChIKey: NPBXPOBLSOBIOX-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.992933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8880615
• LogD (pH = 7.4): -3.4169898
• Log P: -2.291768
• 摩尔折射率: 73.0254 cm^3
• 极化性: 29.275696 Å^3
• 极化表面积: 105.64 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.14
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3