(1R,5S,8R)-3-[(5-ethylfuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 782012
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C16H26N2O/c1-4-14-7-8-15(19-14)11-18-9-12-5-6-13(10-18)16(12)17(2)3/h7-8,12-13,16H,4-6,9-11H2,1-3H3/t12-,13+,16+
• InChIKey: KADGPOLDMGECIP-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(5-ethylfuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-[(5-ethylfuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(5-ethyl-2-furyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.8825572
• LogD (pH = 7.4): -0.88978755
• Log P: 2.2187002
• 摩尔折射率: 79.147 cm^3
• 极化性: 30.814342 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: 2.66
• LOG S: -2.38
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4