[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 384972
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N12[C@@H]([C@H](CN(Cc3oc(cc3)C)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1ccc(o1)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H28N2O/c1-14-8-9-16(20-14)13-18(2)12-15-6-5-11-19-10-4-3-7-17(15)19/h8-9,15,17H,3-7,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: VBSNQJNGVJFQKL-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.0263658
• LogD (pH = 7.4): -0.072958075
• Log P: 2.6135473
• 摩尔折射率: 84.1238 cm^3
• 极化性: 32.659588 Å^3
• 极化表面积: 19.62 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: 0
• Log P: 3.61
• LOG S: -3.29
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4