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

• ChemBase编号: 503807
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: n1c(cc([nH]1)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H28N4/c1-13-10-15(18-17-13)12-19(2)11-14-6-5-9-20-8-4-3-7-16(14)20/h10,14,16H,3-9,11-12H2,1-2H3,(H,17,18)/t14-,16+/m0/s1
• InChIKey: DZQVJOKXTCMRBQ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.891389
• LogD (pH = 7.4): -0.18703438
• Log P: 1.9389566
• 摩尔折射率: 84.8981 cm^3
• 极化性: 32.600307 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.72
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4