3-[(2R,3R,6R)-5-(3-fluoro-4-methoxybenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 437480
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H25FN2O3/c1-29-20-6-5-16(12-19(20)24)23(28)26-13-18(15-3-2-4-17(27)11-15)22-21(26)14-7-9-25(22)10-8-14/h2-6,11-12,14,18,21-22,27H,7-10,13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: ABDVSABTGSQGKS-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(3-fluoro-4-methoxybenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(3-fluoro-4-methoxybenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-fluoro-4-methoxybenzoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.45851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53490627
• LogD (pH = 7.4): 2.2782998
• Log P: 2.725771
• 摩尔折射率: 108.6386 cm^3
• 极化性: 41.4588 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3