[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](furan-2-ylmethyl)methylamine

• ChemBase编号: 402338
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N12[C@@H]([C@H](CN(Cc3occc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1ccco1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H26N2O/c1-17(13-15-7-5-11-19-15)12-14-6-4-10-18-9-3-2-8-16(14)18/h5,7,11,14,16H,2-4,6,8-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: NDZCVZCBBIGJFF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](furan-2-ylmethyl)methylamine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](furan-2-ylmethyl)methylamine
• 别名: (2-furylmethyl)methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.170518
• LogD (pH = 7.4): -0.20664337
• Log P: 2.413986
• 摩尔折射率: 78.9741 cm^3
• 极化性: 30.892494 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: 3.15
• LOG S: -2.8
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4