(2R,3R,6R)-3-(4-fluorophenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 495019
• 分子式: C23H29FN4
• 平均质量: 380.5015632
• 单一同位素质量: 380.23762517
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4/c1-2-3-21-25-12-16(13-26-21)14-28-15-20(17-4-6-19(24)7-5-17)23-22(28)18-8-10-27(23)11-9-18/h4-7,12-13,18,20,22-23H,2-3,8-11,14-15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: ZSNPXPBFXIRAGX-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09881517
• LogD (pH = 7.4): 1.7524362
• Log P: 3.651426
• 摩尔折射率: 110.382 cm^3
• 极化性: 42.429718 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.12
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5