2-[(3aS,6aS)-1-[(2-ethylphenyl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 501026
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1([C@H]2[C@H](CN(C2)CC(=O)Nc2nn(cc2)C)CC1)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CC[C@@H]2[C@H]1CN(C2)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C21H29N5O/c1-3-16-6-4-5-7-17(16)13-26-11-8-18-12-25(14-19(18)26)15-21(27)22-20-9-10-24(2)23-20/h4-7,9-10,18-19H,3,8,11-15H2,1-2H3,(H,22,23,27)/t18-,19+/m0/s1
• InChIKey: KXLXESAUMOZEKK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aS)-1-[(2-ethylphenyl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(3aS,6aS)-1-[(2-ethylphenyl)methyl]-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(3aS,6aS)-1-(2-ethylbenzyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.396569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53860664
• LogD (pH = 7.4): 0.924186
• Log P: 2.7798724
• 摩尔折射率: 121.0922 cm^3
• 极化性: 41.4642 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6