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

• ChemBase编号: 226624
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(nc2c(cc1=O)CCCC2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc2CCCCc2cc1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N4O2/c25-19(14-24-20(26)12-15-6-1-2-8-17(15)22-24)21-13-16-7-5-11-23-10-4-3-9-18(16)23/h12,16,18H,1-11,13-14H2,(H,21,25)/t16-,18+/m0/s1
• InChIKey: BRLJDALPBMTWCG-FUHWJXTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282534
• PubChem CID: 71753782

理论计算性质

• Acid pKa: 15.381933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0357053
• LogD (pH = 7.4): -0.7161213
• Log P: 1.3375211
• 摩尔折射率: 101.9029 cm^3
• 极化性: 39.085453 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