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

• ChemBase编号: 635886
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O4S/c1-9-3-4-12(20-9)10-7-16(8-11(10)14)13(17)5-6-15-21(2,18)19/h3-4,10-11,15H,5-8,14H2,1-2H3/t10-,11-/m0/s1
• InChIKey: OREDEALLXJVFTO-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.652322
• LogD (pH = 7.4): -3.1822672
• Log P: -1.8268427
• 摩尔折射率: 77.7248 cm^3
• 极化性: 31.10154 Å^3
• 极化表面积: 105.64 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.39
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 4