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

• ChemBase编号: 500031
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)C1CCN(CC1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-3-6-18-10-16(15(21)22)11-19(9-13(16)14(18)20)12-4-7-17(2)8-5-12/h3,12-13H,1,4-11H2,2H3,(H,21,22)/t13-,16+/m0/s1
• InChIKey: FBLIPHVZKOKOEV-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.464968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.849822
• LogD (pH = 7.4): -3.381932
• Log P: -3.1923575
• 摩尔折射率: 83.9447 cm^3
• 极化性: 32.56493 Å^3
• 极化表面积: 64.09 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: 1.15
• LOG S: -2.42
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4