(1S,5R)-6-(cyclobutylmethyl)-3-[(2,3-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 695506
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(c(cc3)OC)F)F)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1ccc(c(c1F)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26F2N2O2/c1-26-17-8-6-14(18(21)19(17)22)10-23-11-15-5-7-16(12-23)24(20(15)25)9-13-3-2-4-13/h6,8,13,15-16H,2-5,7,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: BEBOUWOHUVTNGN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2,3-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2,3-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2,3-difluoro-4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0405107
• LogD (pH = 7.4): 2.9801676
• Log P: 3.0251908
• 摩尔折射率: 95.5844 cm^3
• 极化性: 36.701313 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5