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

• ChemBase编号: 854123
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12C(C(=O)N3CCCC3)[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)N1CCCC1
• InChI: InChI=1S/C22H26N2O3/c1-14-5-6-16(11-15(14)2)12-24-13-22-8-7-17(27-22)18(19(22)21(24)26)20(25)23-9-3-4-10-23/h5-8,11,17-19H,3-4,9-10,12-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: MMQNYAAHUOBHPM-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidin-1-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.351982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9530518
• LogD (pH = 7.4): 1.9530519
• Log P: 1.9530519
• 摩尔折射率: 103.8031 cm^3
• 极化性: 39.592964 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: 3.03
• LOG S: -3.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3