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

• ChemBase编号: 754240
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(OCCn3cncc3)cccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccccc1OCCn1cncc1)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-22-11-17-12-24(14-20(17,13-22)19(25)26)10-16-4-2-3-5-18(16)27-9-8-23-7-6-21-15-23/h2-7,15,17H,8-14H2,1H3,(H,25,26)/t17-,20-/m0/s1
• InChIKey: YQLFXQRELVKXHI-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5484133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2743616
• LogD (pH = 7.4): -2.184831
• Log P: -1.834073
• 摩尔折射率: 102.674 cm^3
• 极化性: 39.700966 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.97
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7