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

• ChemBase编号: 712259
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1nc(n[nH]1)C)CN(C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CSc1[nH]nc(n1)C)C(=O)O)C
• InChI: InChI=1S/C16H25N5O3S/c1-10(2)4-20-5-12-6-21(9-16(12,8-20)14(23)24)13(22)7-25-15-17-11(3)18-19-15/h10,12H,4-9H2,1-3H3,(H,23,24)(H,17,18,19)/t12-,16-/m0/s1
• InChIKey: KLBOLCPHKFDIQE-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-5-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-5-(2-methylpropyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-isobutyl-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.92033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0094383
• LogD (pH = 7.4): -2.0573575
• Log P: -2.0102334
• 摩尔折射率: 97.0377 cm^3
• 极化性: 36.899036 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6