1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylbutan-1-one

• ChemBase编号: 547329
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-4-22(2,3)21(25)24-12-16(15-5-6-17-18(11-15)27-13-26-17)20-19(24)14-7-9-23(20)10-8-14/h5-6,11,14,16,19-20H,4,7-10,12-13H2,1-3H3/t16-,19+,20+/m0/s1
• InChIKey: GRCWNSLAJOUXAB-PWIZWCRZSA-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]-2,2-dimethylbutan-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]-2,2-dimethylbutan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylbutanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9481334
• LogD (pH = 7.4): 2.6780417
• Log P: 3.2213807
• 摩尔折射率: 103.3779 cm^3
• 极化性: 40.961365 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.87
• LOG S: -5.21
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3