5-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-5-oxopentanamide

• ChemBase编号: 567655
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H25F2N3O2/c21-15-4-1-3-13(18(15)22)14-11-25(17(27)6-2-5-16(23)26)19-12-7-9-24(10-8-12)20(14)19/h1,3-4,12,14,19-20H,2,5-11H2,(H2,23,26)/t14-,19-,20-/m1/s1
• InChIKey: OWOKFLRGZSJRPD-JSNMRZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.555028
• LogD (pH = 7.4): 0.9069568
• Log P: 1.1019349
• 摩尔折射率: 97.0569 cm^3
• 极化性: 37.26595 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.33
• LOG S: -3.09
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5