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

• ChemBase编号: 485752
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c1-2-16(23)19(24)22-11-15(12-3-5-14(20)6-4-12)18-17(22)13-7-9-21(18)10-8-13/h3-6,13,15,17-18H,2,7-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: MQGADUQIKIJMTO-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.29711
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70390403
• LogD (pH = 7.4): 2.2398214
• Log P: 2.4864995
• 摩尔折射率: 89.4969 cm^3
• 极化性: 34.559647 Å^3
• 极化表面积: 40.62 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: 1.72
• LOG S: -3.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3