(2R)-1-({[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]carbamoyl}carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 223749
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: N1(C(=O)C(=O)Nc2ccc(C(=O)c3n(ccn3)C)cc2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19N5O4/c1-22-10-8-20-16(22)14(24)11-4-6-12(7-5-11)21-17(26)18(27)23-9-2-3-13(23)15(19)25/h4-8,10,13H,2-3,9H2,1H3,(H2,19,25)(H,21,26)/t13-/m1/s1
• InChIKey: VNHTYSUPUJLEDT-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]carbamoyl}carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({[4-(1-methylimidazole-2-carbonyl)phenyl]carbamoyl}carbonyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164279659
• PubChem CID: 49652461

理论计算性质

• Acid pKa: 10.882798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.025897313
• LogD (pH = 7.4): 0.041517217
• Log P: 0.041858263
• 摩尔折射率: 97.4288 cm^3
• 极化性: 36.421616 Å^3
• 极化表面积: 127.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds