5-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 716636
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H25N3O/c1-18(2)15-7-4-12(8-17-15)9-19-10-13-5-6-14(11-19)16(13)20-3/h4,7-8,13-14,16H,5-6,9-11H2,1-3H3/t13-,14+,16+
• InChIKey: GVHNMXLCMITZGN-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1365112
• LogD (pH = 7.4): 0.71716326
• Log P: 1.8555789
• 摩尔折射率: 82.692 cm^3
• 极化性: 31.584675 Å^3
• 极化表面积: 28.6 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: 1.55
• LOG S: -1.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4