(3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-[(3-hydroxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 326840
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(nccc1)N)CN(C2)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c21-18-15(4-2-6-22-18)9-24-11-16-10-23(12-20(16,13-24)19(26)27)8-14-3-1-5-17(25)7-14/h1-7,16,25H,8-13H2,(H2,21,22)(H,26,27)/t16-,20-/m0/s1
• InChIKey: MNDYRBRYAJXUBE-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4356635
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3005316
• LogD (pH = 7.4): -1.7973022
• Log P: -1.6767571
• 摩尔折射率: 103.7208 cm^3
• 极化性: 39.448498 Å^3
• 极化表面积: 102.92 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: 3
• Log P: 0.83
• LOG S: -4.08
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 5