(2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 548493
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc2c(n1C)cccc2)c1oc(CN2[C@H](C(=O)NC)C[C@H](C2)N)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)c1nc2c(n1C)cccc2)N
• InChI: InChI=1S/C19H23N5O2/c1-21-19(25)16-9-12(20)10-24(16)11-13-7-8-17(26-13)18-22-14-5-3-4-6-15(14)23(18)2/h3-8,12,16H,9-11,20H2,1-2H3,(H,21,25)/t12-,16+/m1/s1
• InChIKey: ILMZSOCUSBMUBT-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.333833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.400415
• LogD (pH = 7.4): -1.2529539
• Log P: 0.68748593
• 摩尔折射率: 108.8431 cm^3
• 极化性: 39.97787 Å^3
• 极化表面积: 89.32 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: 1.46
• LOG S: -3.02
• 极化表面积: 89.32 Å^2
• 可自由旋转的化学键: 4