(2R,3S,6R)-3-(4-fluorophenyl)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 504028
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-28-11-10-26-15-24-12-19(26)13-27-14-20(16-2-4-18(23)5-3-16)22-21(27)17-6-8-25(22)9-7-17/h2-5,12,15,17,20-22H,6-11,13-14H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: NIFWOXBIBXKIAQ-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(4-fluorophenyl)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(4-fluorophenyl)-5-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(4-fluorophenyl)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6541547
• LogD (pH = 7.4): 0.046313606
• Log P: 1.9725546
• 摩尔折射率: 108.6379 cm^3
• 极化性: 41.725967 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.94
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6