3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]propanamide

• ChemBase编号: 792843
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1n(cc(c1)CCCN(C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H34N4O/c1-22(12-5-7-17-15-21-23(2)16-17)20(25)11-10-18-8-6-14-24-13-4-3-9-19(18)24/h15-16,18-19H,3-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ICKNSGRMESWYGE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99739385
• LogD (pH = 7.4): 0.20992866
• Log P: 2.4105098
• 摩尔折射率: 113.7689 cm^3
• 极化性: 39.638012 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7