5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(1-methyl-1H-indol-4-yl)pentanamide

• ChemBase编号: 224815
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H24N4O2S/c1-23-10-9-12-13(5-4-6-15(12)23)20-17(24)8-3-2-7-16-18-14(11-26-16)21-19(25)22-18/h4-6,9-10,14,16,18H,2-3,7-8,11H2,1H3,(H,20,24)(H2,21,22,25)/t14-,16-,18-/m0/s1
• InChIKey: YKPPMNNZEVFUJE-ZVZYQTTQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(1-methyl-1H-indol-4-yl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(1-methylindol-4-yl)pentanamide

登记号

• PubChem SID: 164280725
• PubChem CID: 52905341

理论计算性质

• Acid pKa: 13.040749
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.0761635
• LogD (pH = 7.4): 2.0761626
• Log P: 2.0761635
• 摩尔折射率: 104.3114 cm^3
• 极化性: 40.852875 Å^3
• 极化表面积: 75.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds