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

• ChemBase编号: 446756
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: n1c(cc([nH]1)CCC)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H32N4/c1-3-7-16-12-17(20-19-16)14-21(2)13-15-8-6-11-22-10-5-4-9-18(15)22/h12,15,18H,3-11,13-14H2,1-2H3,(H,19,20)/t15-,18+/m0/s1
• InChIKey: NXZLGROVDLNIIZ-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9140248
• LogD (pH = 7.4): 0.7836156
• Log P: 2.9060476
• 摩尔折射率: 94.0231 cm^3
• 极化性: 36.289406 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: 2.82
• LOG S: -2.82
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6