1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 670038
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cc1nc(sc1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H24FN3OS/c1-13-23-17(12-27-13)10-19(26)25-11-18(14-2-4-16(22)5-3-14)21-20(25)15-6-8-24(21)9-7-15/h2-5,12,15,18,20-21H,6-11H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: OYZNKAGGLAVPBG-CEWLAPEOSA-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]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.045591757
• LogD (pH = 7.4): 1.726403
• Log P: 2.4987917
• 摩尔折射率: 103.523 cm^3
• 极化性: 39.936474 Å^3
• 极化表面积: 36.44 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: 2.89
• LOG S: -4.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3