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

• ChemBase编号: 689087
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: n1[nH]c(c(c1C)CCCN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H34N4/c1-15-18(16(2)21-20-15)9-7-11-22(3)14-17-8-6-13-23-12-5-4-10-19(17)23/h17,19H,4-14H2,1-3H3,(H,20,21)/t17-,19+/m0/s1
• InChIKey: GSVFDIJEISITLT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.41048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7869325
• LogD (pH = 7.4): -0.45655447
• Log P: 2.7220848
• 摩尔折射率: 99.3678 cm^3
• 极化性: 37.97598 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.41
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6