N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 227196
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(nc(c(c1C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H32N4O/c1-17-21(18(2)27(25-17)20-10-4-3-5-11-20)15-23(28)24-16-19-9-8-14-26-13-7-6-12-22(19)26/h3-5,10-11,19,22H,6-9,12-16H2,1-2H3,(H,24,28)/t19-,22+/m0/s1
• InChIKey: SZFDMNRWIDABJQ-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

登记号

• PubChem SID: 164283106
• PubChem CID: 71754328

理论计算性质

• Acid pKa: 15.885977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49055406
• LogD (pH = 7.4): 0.82992035
• Log P: 2.8835742
• 摩尔折射率: 114.1699 cm^3
• 极化性: 44.319496 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 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