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

• ChemBase编号: 226701
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(c(cc(n1)C(C)C)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O2/c1-13(2)17-11-16(19-14(3)24-27-21(19)23-17)20(26)22-12-15-7-6-10-25-9-5-4-8-18(15)25/h11,13,15,18H,4-10,12H2,1-3H3,(H,22,26)/t15-,18+/m0/s1
• InChIKey: QRJDHANQBVZXPW-MAUKXSAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282611
• PubChem CID: 71753855

理论计算性质

• Acid pKa: 13.942617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.824082
• LogD (pH = 7.4): 0.55284864
• Log P: 2.5261343
• 摩尔折射率: 105.9654 cm^3
• 极化性: 40.806873 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 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