N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 227020
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N3O2/c1-16(2)26-15-20(18-9-3-4-10-19(18)23(26)28)22(27)24-14-17-8-7-13-25-12-6-5-11-21(17)25/h3-4,9-10,15-17,21H,5-8,11-14H2,1-2H3,(H,24,27)/t17-,21+/m0/s1
• InChIKey: OJEIXPHBOXDCNR-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-isopropyl-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164282930
• PubChem CID: 71754161

理论计算性质

• Acid pKa: 15.505481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71365154
• LogD (pH = 7.4): 0.58173054
• Log P: 2.6682062
• 摩尔折射率: 112.2005 cm^3
• 极化性: 42.99743 Å^3
• 极化表面积: 52.65 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