(3aS,6aS)-5-[(benzylcarbamoyl)methyl]-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 666855
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)CC(=O)NCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C20H25N3O4/c24-17(21-8-14-4-2-1-3-5-14)11-22-10-16-18(25)23(9-15-6-7-15)13-20(16,12-22)19(26)27/h1-5,15-16H,6-13H2,(H,21,24)(H,26,27)/t16-,20-/m0/s1
• InChIKey: NOSWKURRGWZUGM-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(benzylcarbamoyl)methyl]-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(benzylcarbamoyl)methyl]-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-[2-(benzylamino)-2-oxoethyl]-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.174107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5367644
• LogD (pH = 7.4): -2.5877657
• Log P: -2.537177
• 摩尔折射率: 98.689 cm^3
• 极化性: 38.414284 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.47
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7