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

• ChemBase编号: 414640
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: [C@@]12([C@H](CN(C1)CCc1nc(ccc1)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C16H23N3O2/c1-12-4-3-5-14(17-12)6-7-19-9-13-8-18(2)10-16(13,11-19)15(20)21/h3-5,13H,6-11H2,1-2H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: NKRGTIODZUVVPX-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.482234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.528267
• LogD (pH = 7.4): -2.7963517
• Log P: -2.3670666
• 摩尔折射率: 80.8821 cm^3
• 极化性: 31.64069 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.04
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4