(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 566338
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C12C(C(=O)N3Cc4n(ccc4)CC3)[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)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C25H27N3O3/c1-16-5-6-18(12-17(16)2)13-28-15-25-8-7-20(31-25)21(22(25)24(28)30)23(29)27-11-10-26-9-3-4-19(26)14-27/h3-9,12,20-22H,10-11,13-15H2,1-2H3/t20-,21?,22?,25-/m0/s1
• InChIKey: DAJONIDKEDZADI-JDEYNBIPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.341682
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3237638
• LogD (pH = 7.4): 2.3237638
• Log P: 2.3237638
• 摩尔折射率: 118.4387 cm^3
• 极化性: 45.04857 Å^3
• 极化表面积: 54.78 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: 4.16
• LOG S: -3.66
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3