(2R,3S,6R)-5-(5-fluoro-2-methylbenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 315525
• 分子式: C23H25FN2O
• 平均质量: 364.4558032
• 单一同位素质量: 364.19509165
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C23H25FN2O/c1-15-7-8-18(24)13-19(15)23(27)26-14-20(16-5-3-2-4-6-16)22-21(26)17-9-11-25(22)12-10-17/h2-8,13,17,20-22H,9-12,14H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: JAKFZACUCVGEFG-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(5-fluoro-2-methylbenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(5-fluoro-2-methylbenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-(5-fluoro-2-methylbenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1981565
• LogD (pH = 7.4): 2.9719977
• Log P: 3.86434
• 摩尔折射率: 105.2357 cm^3
• 极化性: 40.080906 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2