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

• ChemBase编号: 562305
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: [C@@]12([C@H](CN(C1)Cc1c3c(ncc1)cccc3)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)Cc1cccnc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(29)23-15-26(11-17-4-3-8-24-10-17)13-19(23)14-27(16-23)12-18-7-9-25-21-6-2-1-5-20(18)21/h1-10,19H,11-16H2,(H,28,29)/t19-,23-/m0/s1
• InChIKey: OTPICKKAQHLGTO-CVDCTZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2583048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8394825
• LogD (pH = 7.4): -1.2217501
• Log P: -0.9244794
• 摩尔折射率: 110.6473 cm^3
• 极化性: 44.32665 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.54
• LOG S: -4.12
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5