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

• ChemBase编号: 383907
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-29-19-9-7-16(8-10-19)20-15-26(21-17-11-13-25(14-12-17)22(20)21)24(28)23(27)18-5-3-2-4-6-18/h2-10,17,20-22H,11-15H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: LMYQNVMOBPYSHJ-BHDDXSALSA-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-phenylethane-1,2-dione
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0284517
• LogD (pH = 7.4): 2.6159718
• Log P: 2.9102042
• 摩尔折射率: 111.3828 cm^3
• 极化性: 43.29093 Å^3
• 极化表面积: 49.85 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: 2.8
• LOG S: -4.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4