N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 221082
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N4O/c1-14-7-8-18-21-16(13-23(18)12-14)19(24)20-11-15-5-4-10-22-9-3-2-6-17(15)22/h7-8,12-13,15,17H,2-6,9-11H2,1H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: OFZKZJPIEJKBCO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

登记号

• PubChem SID: 164276992
• PubChem CID: 42507205

理论计算性质

• Acid pKa: 14.673186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1821252
• LogD (pH = 7.4): 0.2062238
• Log P: 2.1722343
• 摩尔折射率: 96.5632 cm^3
• 极化性: 36.37339 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3
• 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