1-{6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 519549
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1ncc(C(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C23H27N3O2/c1-15(27)18-5-8-21(24-13-18)26-14-20(16-3-6-19(28-2)7-4-16)23-22(26)17-9-11-25(23)12-10-17/h3-8,13,17,20,22-23H,9-12,14H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: JPBPUHASJNMCFV-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 16.0697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3028727
• LogD (pH = 7.4): 2.0775254
• Log P: 2.7950294
• 摩尔折射率: 110.5575 cm^3
• 极化性: 42.2519 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.78
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4