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

• ChemBase编号: 692945
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: n1n(c(cc1C)C)CCCN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H34N4/c1-16-14-17(2)23(20-16)13-7-10-21(3)15-18-8-6-12-22-11-5-4-9-19(18)22/h14,18-19H,4-13,15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: GSLMQCOMIBUWEX-RBUKOAKNSA-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-1-yl)propyl]methylamine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(3,5-dimethylpyrazol-1-yl)propyl]methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2882628
• LogD (pH = 7.4): -1.0623866
• Log P: 2.2497385
• 摩尔折射率: 109.5696 cm^3
• 极化性: 37.97348 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.47
• LOG S: -3.48
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6