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

• ChemBase编号: 697303
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1n(cc(c1)CCCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCCc1cnn(c1)C
• InChI: InChI=1S/C19H32N4O/c1-22-15-16(14-21-22)6-4-11-20-19(24)10-9-17-7-5-13-23-12-3-2-8-18(17)23/h14-15,17-18H,2-13H2,1H3,(H,20,24)/t17-,18+/m0/s1
• InChIKey: HMPKGRXVONJSFE-ZWKOTPCHSA-N

名称和登记号

名称

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

• Acid pKa: 15.967388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2210697
• LogD (pH = 7.4): -0.013747424
• Log P: 2.1868336
• 摩尔折射率: 108.8722 cm^3
• 极化性: 37.79568 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.94
• LOG S: -3.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7