N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamide

• ChemBase编号: 227046
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(nc2c(cc1=O)CCCCC2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc2CCCCCc2cc1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N4O2/c26-20(22-14-17-8-6-12-24-11-5-4-10-19(17)24)15-25-21(27)13-16-7-2-1-3-9-18(16)23-25/h13,17,19H,1-12,14-15H2,(H,22,26)/t17-,19+/m0/s1
• InChIKey: YYKQHSHWOBSLSD-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-oxo-5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamide

登记号

• PubChem SID: 164282956
• PubChem CID: 71754186

理论计算性质

• Acid pKa: 15.402834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5911367
• LogD (pH = 7.4): -0.27155265
• Log P: 1.7820898
• 摩尔折射率: 106.5039 cm^3
• 极化性: 40.9248 Å^3
• 极化表面积: 65.01 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