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

• ChemBase编号: 224469
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: s1c(nnc1C1CC1)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H21N5O2S2/c21-11(17-15-20-19-13(24-15)8-5-6-8)4-2-1-3-10-12-9(7-23-10)16-14(22)18-12/h8-10,12H,1-7H2,(H2,16,18,22)(H,17,20,21)/t9-,10-,12-/m0/s1
• InChIKey: RONLTERCYQAMHQ-NHCYSSNCSA-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-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)pentanamide

登记号

• PubChem SID: 164280379
• PubChem CID: 51052400

理论计算性质

• Acid pKa: 10.440646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1158769
• LogD (pH = 7.4): 1.115507
• Log P: 1.1158826
• 摩尔折射率: 94.9726 cm^3
• 极化性: 35.658695 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7
• 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