N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 227948
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1n(c(c(c1C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H34N4O/c1-4-24-16(3)18(15(2)22-24)10-11-20(25)21-14-17-8-7-13-23-12-6-5-9-19(17)23/h17,19H,4-14H2,1-3H3,(H,21,25)/t17-,19+/m0/s1
• InChIKey: FGZPHACICUZMAI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide

登记号

• PubChem SID: 164283858
• PubChem CID: 71755068

理论计算性质

• Acid pKa: 15.988878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3485935
• LogD (pH = 7.4): -0.026679942
• Log P: 2.0269926
• 摩尔折射率: 114.0612 cm^3
• 极化性: 39.47795 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 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