1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-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: 827465
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1nonc1C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1nonc1C
• InChI: InChI=1S/C21H24N4O4/c1-12-16(23-29-22-12)9-19(26)25-10-15(14-2-3-17-18(8-14)28-11-27-17)21-20(25)13-4-6-24(21)7-5-13/h2-3,8,13,15,20-21H,4-7,9-11H2,1H3/t15-,20+,21+/m0/s1
• InChIKey: XUXQIUACZJHIMI-IWMITWMQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3212072
• LogD (pH = 7.4): 0.40014353
• Log P: 0.9176813
• 摩尔折射率: 104.3865 cm^3
• 极化性: 40.126514 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.64
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 3