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

• ChemBase编号: 540031
• 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)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-28-19-4-2-3-17(13-19)20-14-26(23(27)16-5-7-18(24)8-6-16)21-15-9-11-25(12-10-15)22(20)21/h2-8,13,15,20-22H,9-12,14H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: HNCSVWXQCXUPID-YPAWHYETSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8132465
• LogD (pH = 7.4): 2.564959
• Log P: 3.1932473
• 摩尔折射率: 106.6577 cm^3
• 极化性: 40.83698 Å^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.62