(1S,5R)-6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 728438
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H25F2N3O/c1-27-21-19(22)8-17(9-20(21)23)13-26-12-16-2-3-18(26)14-25(11-16)10-15-4-6-24-7-5-15/h4-9,16,18H,2-3,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: ZTGSSJTZFDRXGU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,5-difluoro-4-methoxybenzyl)-3-(4-pyridinylmethyl)-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): -0.034972794
• LogD (pH = 7.4): 1.9852273
• Log P: 2.9663815
• 摩尔折射率: 101.8239 cm^3
• 极化性: 39.02435 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.35
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5