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

• ChemBase编号: 652881
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1ccc(n3nnnc3C)cc1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1ccc(cc1)n1nnnc1C)C(=O)O
• InChI: InChI=1S/C20H26N6O3/c1-3-8-24-10-16-11-25(13-20(16,12-24)19(28)29)18(27)9-15-4-6-17(7-5-15)26-14(2)21-22-23-26/h4-7,16H,3,8-13H2,1-2H3,(H,28,29)/t16-,20-/m0/s1
• InChIKey: HARNZUFINUALOR-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5407007
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1863174
• LogD (pH = 7.4): -2.1834383
• Log P: -2.1829002
• 摩尔折射率: 109.299 cm^3
• 极化性: 41.338932 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.44
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6