(3aS,4S,6aR)-4-(5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-oxopentyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one

• ChemBase编号: 225808
• 分子式: C21H25FN4O2S
• 平均质量: 416.5122032
• 单一同位素质量: 416.16822528
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)N1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C21H25FN4O2S/c22-12-5-6-15-13(9-12)14-10-26(8-7-16(14)23-15)19(27)4-2-1-3-18-20-17(11-29-18)24-21(28)25-20/h5-6,9,17-18,20,23H,1-4,7-8,10-11H2,(H2,24,25,28)/t17-,18-,20-/m0/s1
• InChIKey: JMNDZEYPZARKOQ-BJLQDIEVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4S,6aR)-4-(5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-oxopentyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one
• IUPAC传统名: (3aS,4S,6aR)-4-(5-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-oxopentyl)-hexahydrothieno[3,4-d]imidazolidin-2-one

登记号

• PubChem SID: 164281718
• PubChem CID: 33181933

理论计算性质

• Acid pKa: 13.395471
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6569575
• LogD (pH = 7.4): 1.656958
• Log P: 1.6569583
• 摩尔折射率: 110.8795 cm^3
• 极化性: 43.56411 Å^3
• 极化表面积: 77.23 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

• 分类: Derivatives & analogs of Natural Compounds