N-methyl-5-{[(3R,4S)-3-[2-(methylsulfanyl)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 740791
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(oc(cc1)CN1C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C)C(=O)NC
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C17H27N3O3S/c1-11(2)13-8-20(9-14(13)19-16(21)10-24-4)7-12-5-6-15(23-12)17(22)18-3/h5-6,11,13-14H,7-10H2,1-4H3,(H,18,22)(H,19,21)/t13-,14+/m1/s1
• InChIKey: LCWRQPWZVPRRQI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(3R,4S)-3-[2-(methylsulfanyl)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-{[(3S,4R)-3-isopropyl-4-[2-(methylsulfanyl)acetamido]pyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-[((3S*,4R*)-3-isopropyl-4-{[(methylthio)acetyl]amino}-1-pyrrolidinyl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.7731495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1682506
• LogD (pH = 7.4): 0.44305882
• Log P: 0.76375735
• 摩尔折射率: 96.8506 cm^3
• 极化性: 37.22282 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.26
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7