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

• ChemBase编号: 638943
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H26FN3O/c24-19-6-4-17(5-7-19)20-15-27(21(28)8-3-16-2-1-11-25-14-16)22-18-9-12-26(13-10-18)23(20)22/h1-2,4-7,11,14,18,20,22-23H,3,8-10,12-13,15H2/t20-,22+,23+/m0/s1
• InChIKey: WKOHTGDJDVYVAH-MDNUFGMLSA-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]-3-(pyridin-3-yl)propan-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]-3-(pyridin-3-yl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(3-pyridin-3-ylpropanoyl)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): -0.13505296
• LogD (pH = 7.4): 1.7291944
• Log P: 2.5579803
• 摩尔折射率: 106.69 cm^3
• 极化性: 41.318073 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.03
• LOG S: -3.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4