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

• ChemBase编号: 405398
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)Cc1nonc1C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C21H26N4O3/c1-13-18(23-28-22-13)11-19(26)25-12-17(14-3-5-16(27-2)6-4-14)21-20(25)15-7-9-24(21)10-8-15/h3-6,15,17,20-21H,7-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: IPKGMBCJGVYFKM-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4396724
• LogD (pH = 7.4): 0.33313674
• Log P: 1.1367766
• 摩尔折射率: 105.0828 cm^3
• 极化性: 40.141563 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4