5-(hydroxymethyl)-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 560908
• 分子式: C16H26N2O5S
• 平均质量: 358.45304
• 单一同位素质量: 358.15624294
• SMILES: S(=O)(=O)(CCN1C[C@H](NC(=O)c2oc(cc2)CO)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)CO)CCS(=O)(=O)C
• InChI: InChI=1S/C16H26N2O5S/c1-3-4-12-9-18(7-8-24(2,21)22)10-14(12)17-16(20)15-6-5-13(11-19)23-15/h5-6,12,14,19H,3-4,7-11H2,1-2H3,(H,17,20)/t12-,14-/m0/s1
• InChIKey: MAKVXZHHLRYRFL-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.474681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6901883
• LogD (pH = 7.4): -0.76750785
• Log P: -0.72454
• 摩尔折射率: 91.3889 cm^3
• 极化性: 35.964436 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.77
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 8