1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 463873
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: N1(C(=O)Cc2c(c(ccc2F)F)F)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H25F3N2O/c21-17-6-7-18(22)20(23)16(17)8-19(26)25-11-14-4-5-15(12-25)24(10-14)9-13-2-1-3-13/h6-7,13-15H,1-5,8-12H2/t14-,15-/m1/s1
• InChIKey: WCNSHICBWFOAMD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,3,6-trifluorophenyl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2,3,6-trifluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• Log P: 3.77
• LOG S: -5.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 94.0449 cm^3
• 极化性: 35.72581 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.017786331
• LogD (pH = 7.4): 1.3821585
• Log P: 3.321861