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

• ChemBase编号: 226905
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(cn(c(=O)c2c1cccc2)C1CC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(C2CC2)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29N3O2/c27-22(24-14-16-6-5-13-25-12-4-3-9-21(16)25)20-15-26(17-10-11-17)23(28)19-8-2-1-7-18(19)20/h1-2,7-8,15-17,21H,3-6,9-14H2,(H,24,27)/t16-,21+/m0/s1
• InChIKey: QJUITBQBAORMSN-HRAATJIYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282815
• PubChem CID: 71754052

理论计算性质

• Acid pKa: 15.423165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.02147
• LogD (pH = 7.4): 0.27391213
• Log P: 2.3603878
• 摩尔折射率: 110.2443 cm^3
• 极化性: 42.267803 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