1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 517736
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: N1(C(=O)C(=O)c2n(ccc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C22H23F2N3O2/c1-25-6-2-3-18(25)21(28)22(29)27-12-17(14-9-15(23)11-16(24)10-14)20-19(27)13-4-7-26(20)8-5-13/h2-3,6,9-11,13,17,19-20H,4-5,7-8,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: FBXKKZGKLFJIMB-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(2R*,3R*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6407424
• LogD (pH = 7.4): 2.5369084
• Log P: 2.5768406
• 摩尔折射率: 104.8854 cm^3
• 极化性: 39.63186 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.52
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3