N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

• ChemBase编号: 226598
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCn1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C23H29N3O4/c1-2-25-13-17(22(27)16-10-20-21(11-19(16)25)30-14-29-20)23(28)24-12-15-6-5-9-26-8-4-3-7-18(15)26/h10-11,13,15,18H,2-9,12,14H2,1H3,(H,24,28)/t15-,18+/m0/s1
• InChIKey: PIOBESFKYOPPQX-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

登记号

• PubChem SID: 164282508
• PubChem CID: 71753758

理论计算性质

• Acid pKa: 14.9467125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8793016
• LogD (pH = 7.4): 0.79550856
• Log P: 2.2089772
• 摩尔折射率: 114.5447 cm^3
• 极化性: 43.765762 Å^3
• 极化表面积: 71.11 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