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

• ChemBase编号: 644375
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: C12C(C(=O)N3Cc4c(C3)cccc4)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H24N2O4/c1-30-19-8-4-5-16(11-19)12-27-15-25-10-9-20(31-25)21(22(25)24(27)29)23(28)26-13-17-6-2-3-7-18(17)14-26/h2-11,20-22H,12-15H2,1H3/t20-,21?,22?,25-/m0/s1
• InChIKey: UIBXAYPFVVQVSN-JDEYNBIPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(2,3-dihydro-1H-isoindole-2-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(1,3-dihydroisoindole-2-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-(3-methoxybenzyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.33882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8384408
• LogD (pH = 7.4): 1.8384408
• Log P: 1.8384408
• 摩尔折射率: 115.8101 cm^3
• 极化性: 44.485943 Å^3
• 极化表面积: 59.08 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: 2.98
• LOG S: -3.32
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4