1-{2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 428467
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CN1C(=O)CCC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H25F2N3O2/c22-15-8-14(9-16(23)10-15)17-11-26(19(28)12-25-5-1-2-18(25)27)20-13-3-6-24(7-4-13)21(17)20/h8-10,13,17,20-21H,1-7,11-12H2/t17-,20+,21+/m0/s1
• InChIKey: XSOXIXQGWFXQIC-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.419958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6815843
• LogD (pH = 7.4): 0.7862893
• Log P: 0.9848419
• 摩尔折射率: 100.3359 cm^3
• 极化性: 38.384422 Å^3
• 极化表面积: 43.86 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: 1.91
• LOG S: -3.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3