(1R,7S)-3-[(3-methoxyphenyl)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: 550239
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: C12C(C(=O)N3Cc4n(ccc4)CC3)[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)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C24H25N3O4/c1-30-18-6-2-4-16(12-18)13-27-15-24-8-7-19(31-24)20(21(24)23(27)29)22(28)26-11-10-25-9-3-5-17(25)14-26/h2-9,12,19-21H,10-11,13-15H2,1H3/t19-,20?,21?,24-/m0/s1
• InChIKey: QPCCBTSLAOEHRL-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.341675
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1392498
• LogD (pH = 7.4): 1.1392498
• Log P: 1.1392498
• 摩尔折射率: 114.8195 cm^3
• 极化性: 44.052013 Å^3
• 极化表面积: 64.01 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: 3.16
• LOG S: -2.81
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4