N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 227282
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(onc2C)nc(cc1C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-12-10-15(17-13(2)22-25-19(17)21-12)18(24)20-11-14-6-5-9-23-8-4-3-7-16(14)23/h10,14,16H,3-9,11H2,1-2H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: BZBGQWVSMLYZQQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164283192
• PubChem CID: 71754412

理论计算性质

• Acid pKa: 13.975647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0679119
• LogD (pH = 7.4): -0.69167954
• Log P: 1.2826122
• 摩尔折射率: 96.764 cm^3
• 极化性: 37.128143 Å^3
• 极化表面积: 71.26 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