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

• ChemBase编号: 414778
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c20-14-3-1-12(2-4-14)15-11-23(17(25)6-5-16(21)24)18-13-7-9-22(10-8-13)19(15)18/h1-4,13,15,18-19H,5-11H2,(H2,21,24)/t15-,18+,19+/m0/s1
• InChIKey: ILOQEJWWPLTAAA-KFKAGJAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 92.2395 cm^3
• 极化性: 35.70902 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
• Acid pKa: 16.17144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0864573
• LogD (pH = 7.4): -0.31279936
• Log P: 0.5146643

Provided by Chembridge

• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.7