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

• ChemBase编号: 616791
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(c(cc(n1)C)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O/c1-14-12-16(21(2)20-14)13-19-18(23)9-8-15-6-5-11-22-10-4-3-7-17(15)22/h12,15,17H,3-11,13H2,1-2H3,(H,19,23)/t15-,17+/m0/s1
• InChIKey: KTXCUJZSCZBLJK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.692212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9036722
• LogD (pH = 7.4): -0.69561535
• Log P: 1.5049751
• 摩尔折射率: 103.9852 cm^3
• 极化性: 35.872257 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5