(2S,4R)-4-amino-N-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 445289
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)CSc1ccccc1)N
• InChI: InChI=1S/C18H21N3O3S/c1-20-17(22)15-9-12(19)10-21(15)18(23)16-8-7-13(24-16)11-25-14-5-3-2-4-6-14/h2-8,12,15H,9-11,19H2,1H3,(H,20,22)/t12-,15+/m1/s1
• InChIKey: OVXRAUBEVNQZPP-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-{5-[(phenylthio)methyl]-2-furoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.73226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3372517
• LogD (pH = 7.4): -1.1351609
• Log P: 0.60238194
• 摩尔折射率: 97.8381 cm^3
• 极化性: 37.582767 Å^3
• 极化表面积: 88.57 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: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.96
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5