4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-oxobutanamide

• ChemBase编号: 643935
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H23F2N3O2/c20-14-3-1-2-12(17(14)21)13-10-24(16(26)5-4-15(22)25)18-11-6-8-23(9-7-11)19(13)18/h1-3,11,13,18-19H,4-10H2,(H2,22,25)/t13-,18-,19-/m1/s1
• InChIKey: HKPAWFPXOSEPJG-UPRAQXHNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanamide
• IUPAC传统名: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanamide
• 别名: 4-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.160097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9995965
• LogD (pH = 7.4): 0.46238813
• Log P: 0.6573662
• 摩尔折射率: 92.4559 cm^3
• 极化性: 35.43879 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4