1-[(3aS,6aS)-5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 760036
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]2N(C(=O)COC)CC[C@H]2C1
• Canonical SMILES: COCC(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H25N3O4/c1-10-16(11(2)19-17(10)12(3)22)18(24)20-7-13-5-6-21(14(13)8-20)15(23)9-25-4/h13-14,19H,5-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: UTNLHBASKDCOHM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-2-methoxyethanone
• 别名: 1-(4-{[(3aS,6aS)-1-(methoxyacetyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.46788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43283656
• LogD (pH = 7.4): -0.4328397
• Log P: -0.43283644
• 摩尔折射率: 94.1549 cm^3
• 极化性: 35.226707 Å^3
• 极化表面积: 82.71 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.65
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4