(3aR,6aS)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 818840
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1n(c2ccc(cc2)OC)ccn1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-26-13-4-2-12(3-5-13)22-7-6-19-15(22)9-21-8-14-16(23)20-10-18(14,11-21)17(24)25/h2-7,14H,8-11H2,1H3,(H,20,23)(H,24,25)/t14-,18+/m0/s1
• InChIKey: JNLMGWBSRDVIJF-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8644426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.712069
• LogD (pH = 7.4): -2.7866318
• Log P: -2.7118945
• 摩尔折射率: 102.7854 cm^3
• 极化性: 36.48274 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5