(3aS,6aS)-5-[(2-aminopyridin-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 650949
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-2-6-20-10-16(15(22)23)9-19(8-12(16)14(20)21)7-11-4-3-5-18-13(11)17/h2-5,12H,1,6-10H2,(H2,17,18)(H,22,23)/t12-,16-/m0/s1
• InChIKey: YDIKLJCHGDHRTA-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(2-aminopyridin-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(2-aminopyridin-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[(2-aminopyridin-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.161517
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.992784
• LogD (pH = 7.4): -2.9472313
• Log P: -2.9424317
• 摩尔折射率: 85.9632 cm^3
• 极化性: 32.40911 Å^3
• 极化表面积: 99.76 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.93
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 5