N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxamide

• ChemBase编号: 227286
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(oc(cc1)CSc1nc(cc(n1)C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1cc(C)nc(n1)SCc1ccc(o1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N4O2S/c1-15-12-16(2)25-22(24-15)29-14-18-8-9-20(28-18)21(27)23-13-17-6-5-11-26-10-4-3-7-19(17)26/h8-9,12,17,19H,3-7,10-11,13-14H2,1-2H3,(H,23,27)/t17-,19+/m0/s1
• InChIKey: RWBUWSCVTDHDRL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxamide

登记号

• PubChem SID: 164283196
• PubChem CID: 71754416

理论计算性质

• Acid pKa: 13.925427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76337683
• LogD (pH = 7.4): 0.6453978
• Log P: 2.5779276
• 摩尔折射率: 117.652 cm^3
• 极化性: 44.77188 Å^3
• 极化表面积: 71.26 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