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

• ChemBase编号: 729608
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1n(cnn1)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nncn1C(C)C)C(=O)O)N(C)C
• InChI: InChI=1S/C16H26N6O3/c1-11(2)22-10-17-18-13(22)7-20-5-12-6-21(15(25)19(3)4)9-16(12,8-20)14(23)24/h10-12H,5-9H2,1-4H3,(H,23,24)/t12-,16-/m0/s1
• InChIKey: DFEXBZIZSKHVBA-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2293007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.178294
• LogD (pH = 7.4): -4.4018617
• Log P: -4.17962
• 摩尔折射率: 93.5737 cm^3
• 极化性: 34.986664 Å^3
• 极化表面积: 94.8 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4