(3aS,6aS)-2-(dimethylcarbamoyl)-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 831199
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C(=O)c1c(n(nc1)CCC)C)C2)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H27N5O4/c1-5-6-23-12(2)14(7-19-23)15(24)21-8-13-9-22(17(27)20(3)4)11-18(13,10-21)16(25)26/h7,13H,5-6,8-11H2,1-4H3,(H,25,26)/t13-,18-/m0/s1
• InChIKey: CKJPJSYQRKSCIQ-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(5-methyl-1-propylpyrazole-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8757353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2563756
• LogD (pH = 7.4): -3.8518448
• Log P: -0.624442
• 摩尔折射率: 110.6664 cm^3
• 极化性: 37.12928 Å^3
• 极化表面积: 98.98 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: 0.07
• LOG S: -3.32
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4