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

• ChemBase编号: 227280
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3O2/c1-23-19-10-3-2-8-16(19)17(13-20(23)25)21(26)22-14-15-7-6-12-24-11-5-4-9-18(15)24/h2-3,8,10,13,15,18H,4-7,9,11-12,14H2,1H3,(H,22,26)/t15-,18+/m0/s1
• InChIKey: XOTUBFUVKJJDSG-MAUKXSAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283190
• PubChem CID: 71754410

理论计算性质

• Acid pKa: 15.508659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5736749
• LogD (pH = 7.4): -0.27834907
• Log P: 1.8081259
• 摩尔折射率: 103.0957 cm^3
• 极化性: 39.519306 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 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