N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)thiophene-3-carboxamide

• ChemBase编号: 227601
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)cscc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1cscc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27N3O2S/c26-21(23-14-17-4-3-12-25-11-2-1-5-20(17)25)16-6-8-19(9-7-16)24-22(27)18-10-13-28-15-18/h6-10,13,15,17,20H,1-5,11-12,14H2,(H,23,26)(H,24,27)/t17-,20+/m0/s1
• InChIKey: VQBMRZAAZJEDCM-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)thiophene-3-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)thiophene-3-carboxamide

登记号

• PubChem SID: 164283511
• PubChem CID: 71754726

理论计算性质

• Acid pKa: 10.984173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.008855856
• LogD (pH = 7.4): 1.3250496
• Log P: 3.2107515
• 摩尔折射率: 114.6549 cm^3
• 极化性: 42.920666 Å^3
• 极化表面积: 61.44 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