(1S,5R)-6-(cyclobutylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 683174
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OCC)OC)CC1CCC1
• Canonical SMILES: CCOc1ccc(cc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H34N2O2/c1-3-26-21-10-8-18(11-22(21)25-2)12-23-13-19-7-9-20(16-23)24(15-19)14-17-5-4-6-17/h8,10-11,17,19-20H,3-7,9,12-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: SYNWXOCMBCDEMI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-ethoxy-3-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0017238272
• LogD (pH = 7.4): 2.0822392
• Log P: 3.5984597
• 摩尔折射率: 106.6902 cm^3
• 极化性: 42.0229 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.07
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7