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

• ChemBase编号: 676204
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)CC(=O)NCc1occc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CC(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-2-5-20-11-17(16(23)24)10-19(8-13(17)15(20)22)9-14(21)18-7-12-4-3-6-25-12/h2-4,6,13H,1,5,7-11H2,(H,18,21)(H,23,24)/t13-,17-/m0/s1
• InChIKey: MLNFCFQKAKWGNG-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[(furan-2-ylmethyl)carbamoyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{[(furan-2-ylmethyl)carbamoyl]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-[(2-furylmethyl)amino]-2-oxoethyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5533402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4952395
• LogD (pH = 7.4): -3.5919304
• Log P: -3.4956763
• 摩尔折射率: 88.3006 cm^3
• 极化性: 33.99683 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.55
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 7