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

• ChemBase编号: 627307
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)NCCc1ccccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-2-10-21-12-19(17(24)25)13-22(11-15(19)16(21)23)18(26)20-9-8-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,20,26)(H,24,25)/t15-,19+/m0/s1
• InChIKey: HXLUDFMDTADOJX-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-[(2-phenylethyl)carbamoyl]-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-[(2-phenylethyl)carbamoyl]-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-1-oxo-5-{[(2-phenylethyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1243677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7416016
• LogD (pH = 7.4): -2.4345553
• Log P: 0.6489096
• 摩尔折射率: 95.7058 cm^3
• 极化性: 36.675644 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.7
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6