(1S,5R)-6-(cyclobutylmethyl)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 372809
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H]2CN(Cc3c(c(ccn3)OC)OC)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccnc(c1OC)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H31N3O2/c1-24-19-8-9-21-18(20(19)25-2)14-22-10-16-6-7-17(13-22)23(12-16)11-15-4-3-5-15/h8-9,15-17H,3-7,10-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: FOYJRTIALNGFIE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2701476
• LogD (pH = 7.4): 0.69106895
• Log P: 2.105451
• 摩尔折射率: 99.2625 cm^3
• 极化性: 39.270657 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.92
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6