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

• ChemBase编号: 639136
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ccc(c2nn[nH]n2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)c1n[nH]nn1)C(=O)O)N(C)C
• InChI: InChI=1S/C18H23N7O3/c1-23(2)17(28)25-9-14-8-24(10-18(14,11-25)16(26)27)7-12-3-5-13(6-4-12)15-19-21-22-20-15/h3-6,14H,7-11H2,1-2H3,(H,26,27)(H,19,20,21,22)/t14-,18-/m0/s1
• InChIKey: LOLLHJOFPRBFHV-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4540703
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1893897
• LogD (pH = 7.4): -2.252388
• Log P: -2.1891096
• 摩尔折射率: 114.3738 cm^3
• 极化性: 38.90039 Å^3
• 极化表面积: 118.55 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: 7
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.85
• 极化表面积: 118.55 Å^2
• 可自由旋转的化学键: 4