3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-ol

• ChemBase编号: 858583
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H22FN3O2/c22-15-5-3-13(4-6-15)17-12-25(21(27)16-2-1-9-23-20(16)26)18-14-7-10-24(11-8-14)19(17)18/h1-6,9,14,17-19H,7-8,10-12H2,(H,23,26)/t17-,18+,19+/m0/s1
• InChIKey: YOBACPJAFJXSIM-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-ol
• 别名: 3-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.015877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7750256
• LogD (pH = 7.4): 2.5099216
• Log P: 3.0741384
• 摩尔折射率: 100.332 cm^3
• 极化性: 38.055584 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.92
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2