(3aS,6aS)-2-(1H-imidazol-4-ylmethyl)-5-(2-methoxypyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 729131
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nccc3)OC)C1)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc[nH]c1)C(=O)O
• InChI: InChI=1S/C18H21N5O4/c1-27-15-14(3-2-4-20-15)16(24)23-7-12-6-22(8-13-5-19-11-21-13)9-18(12,10-23)17(25)26/h2-5,11-12H,6-10H2,1H3,(H,19,21)(H,25,26)/t12-,18-/m0/s1
• InChIKey: ZPGZKYFROHYAMX-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(1H-imidazol-4-ylmethyl)-5-(2-methoxypyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(1H-imidazol-4-ylmethyl)-5-(2-methoxypyridine-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(1H-imidazol-4-ylmethyl)-5-[(2-methoxypyridin-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7543073
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1298716
• LogD (pH = 7.4): -3.2037199
• Log P: -3.122961
• 摩尔折射率: 96.2644 cm^3
• 极化性: 36.603725 Å^3
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.54
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 5