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

• ChemBase编号: 696208
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1([C@H]2CN(Cc3c(cc(c(c3)OC)OC)F)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H31FN2O2/c1-25-20-8-17(19(22)9-21(20)26-2)13-23-10-16-6-7-18(14-23)24(12-16)11-15-4-3-5-15/h8-9,15-16,18H,3-7,10-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FUWZLRLGKXRXJP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-fluoro-4,5-dimethoxybenzyl)-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): -0.08934339
• LogD (pH = 7.4): 1.9153221
• Log P: 3.3843536
• 摩尔折射率: 102.158 cm^3
• 极化性: 39.81944 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.79
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6