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

• ChemBase编号: 720346
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1N)C(=O)O)N(C)C
• InChI: InChI=1S/C16H23N5O3/c1-19(2)15(24)21-8-12-7-20(9-16(12,10-21)14(22)23)6-11-4-3-5-18-13(11)17/h3-5,12H,6-10H2,1-2H3,(H2,17,18)(H,22,23)/t12-,16-/m0/s1
• InChIKey: GSIKPPOARKXCGU-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2179031
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7224522
• LogD (pH = 7.4): -3.6831594
• Log P: -3.6737292
• 摩尔折射率: 89.8686 cm^3
• 极化性: 33.80955 Å^3
• 极化表面积: 103.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.9
• 极化表面积: 103.0 Å^2
• 可自由旋转的化学键: 3