(3aS,6aS)-2-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 825548
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@]12([C@@H](CN(C1)Cc1c3c(ncc1)cccc3)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c23-8-7-21-10-15-11-22(13-19(15,12-21)18(24)25)9-14-5-6-20-17-4-2-1-3-16(14)17/h1-6,15,23H,7-13H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: MLMDTTXZSINZRX-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.487386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3193536
• LogD (pH = 7.4): -2.6000638
• Log P: -2.1290703
• 摩尔折射率: 94.4839 cm^3
• 极化性: 38.07864 Å^3
• 极化表面积: 76.9 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: 1.28
• LOG S: -4.85
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5