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

• ChemBase编号: 493859
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C22H32N2O2/c1-5-22(2,3)21(25)24-14-18(15-6-8-17(26-4)9-7-15)20-19(24)16-10-12-23(20)13-11-16/h6-9,16,18-20H,5,10-14H2,1-4H3/t18-,19+,20+/m0/s1
• InChIKey: MQLVQPQBGIOZJY-XUVXKRRUSA-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]-2,2-dimethylbutan-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]-2,2-dimethylbutan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(2,2-dimethylbutanoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85236967
• LogD (pH = 7.4): 2.6256337
• Log P: 3.440476
• 摩尔折射率: 104.0742 cm^3
• 极化性: 41.020283 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4