(3aS,6aS)-2-cyclohexyl-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 514041
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H31N3O3/c1-14-8-22-18(15(2)19(14)25)11-23-9-16-10-24(17-6-4-3-5-7-17)13-21(16,12-23)20(26)27/h8,16-17H,3-7,9-13H2,1-2H3,(H,22,25)(H,26,27)/t16-,21-/m0/s1
• InChIKey: MNLRUCUUOHDLBQ-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7655962
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7322009
• LogD (pH = 7.4): -0.791155
• Log P: -0.74845374
• 摩尔折射率: 106.104 cm^3
• 极化性: 40.786285 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.83
• LOG S: -6.41
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4