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

• ChemBase编号: 745823
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: [C@@]12([C@H](CN(C1)Cc1nc3c(cc1)cccc3)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)Cc1c[nH]cn1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20(28)21-12-25(10-17-6-5-15-3-1-2-4-19(15)24-17)8-16(21)9-26(13-21)11-18-7-22-14-23-18/h1-7,14,16H,8-13H2,(H,22,23)(H,27,28)/t16-,21-/m1/s1
• InChIKey: KLLJPBOJRYFLJD-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.493775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6857183
• LogD (pH = 7.4): -1.6878127
• Log P: -1.6595017
• 摩尔折射率: 104.7146 cm^3
• 极化性: 42.026264 Å^3
• 极化表面积: 85.35 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: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -4.58
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5