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

• ChemBase编号: 466697
• 分子式: C14H21ClN2O
• 平均质量: 268.78234
• 单一同位素质量: 268.13424098
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1oc(cc1)Cl
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(o1)Cl)C
• InChI: InChI=1S/C14H21ClN2O/c1-16(2)14-10-3-4-11(14)8-17(7-10)9-12-5-6-13(15)18-12/h5-6,10-11,14H,3-4,7-9H2,1-2H3/t10-,11+,14+
• InChIKey: DIMDKLUPXMKKCH-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(5-chlorofuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-3-[(5-chlorofuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(5-chloro-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): -2.4836485
• LogD (pH = 7.4): -1.1280452
• Log P: 1.8156719
• 摩尔折射率: 74.2792 cm^3
• 极化性: 29.150864 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.21
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3