N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 221753
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)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)c2c1nc(C)cc2
• InChI: InChI=1S/C22H30N4O2/c1-3-25-14-18(20(27)17-10-9-15(2)24-21(17)25)22(28)23-13-16-7-6-12-26-11-5-4-8-19(16)26/h9-10,14,16,19H,3-8,11-13H2,1-2H3,(H,23,28)/t16-,19+/m0/s1
• InChIKey: KOBQJPWUSUOEJQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

登记号

• PubChem SID: 164277663
• PubChem CID: 29148148

理论计算性质

• Acid pKa: 15.224549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0603452
• LogD (pH = 7.4): 0.6795328
• Log P: 2.093899
• 摩尔折射率: 111.5259 cm^3
• 极化性: 42.156662 Å^3
• 极化表面积: 65.54 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: Rare Derivatives of Natural Compounds