(2R,3R,6R)-5-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 601316
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-28-19-8-4-15(5-9-19)20-14-26(23(27)17-2-6-18(24)7-3-17)21-16-10-12-25(13-11-16)22(20)21/h2-9,16,20-22H,10-14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: KAKPAYSSCWDLMN-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(4-fluorobenzoyl)-3-(4-methoxyphenyl)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): 0.6290344
• LogD (pH = 7.4): 2.4012685
• Log P: 3.1932473
• 摩尔折射率: 106.6577 cm^3
• 极化性: 40.836952 Å^3
• 极化表面积: 32.78 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: 3.1
• LOG S: -4.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3