1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 792673
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN2O2/c1-20(2)9-14-15-10-21(11-16(14)15)18(23)8-7-17(22)12-3-5-13(19)6-4-12/h3-6,14-16H,7-11H2,1-2H3/t14-,15-,16+
• InChIKey: JGSNCJGNJYFDSN-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-1-(4-fluorophenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.015693
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1065865
• LogD (pH = 7.4): -0.44439575
• Log P: 1.0033568
• 摩尔折射率: 87.3942 cm^3
• 极化性: 33.425213 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6