(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 736838
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C12C(C(=O)N3[C@H](CC[C@H]3C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C1N(Cc2ccc(c(c2)C)C)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1[C@H](C)CC[C@@H]1C
• InChI: InChI=1S/C24H30N2O3/c1-14-5-8-18(11-15(14)2)12-25-13-24-10-9-19(29-24)20(21(24)23(25)28)22(27)26-16(3)6-7-17(26)4/h5,8-11,16-17,19-21H,6-7,12-13H2,1-4H3/t16-,17+,19-,20?,21?,24-/m0/s1
• InChIKey: GRFRXBMIOQVCBE-FHUIUCCXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(3,4-dimethylbenzyl)-7-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.343435
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7862017
• LogD (pH = 7.4): 2.786202
• Log P: 2.786202
• 摩尔折射率: 112.6407 cm^3
• 极化性: 43.27279 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3