N-[(3R,4S)-1-(3-methanesulfonamidopropanoyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 573182
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: [C@@H]1(c2oc(cc2)C)[C@H](CN(C1)C(=O)CCNS(=O)(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O5S/c1-10-4-5-14(23-10)12-8-18(9-13(12)17-11(2)19)15(20)6-7-16-24(3,21)22/h4-5,12-13,16H,6-9H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
• InChIKey: CAEBXSPYSDOSDA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-methanesulfonamidopropanoyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-methanesulfonamidopropanoyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-(5-methyl-2-furyl)-1-[N-(methylsulfonyl)-beta-alanyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.217929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0079968
• LogD (pH = 7.4): -2.0080545
• Log P: -2.007996
• 摩尔折射率: 87.1686 cm^3
• 极化性: 34.520126 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.75
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5