N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,3-dimethylphenoxy)-2-methylpropanamide

• ChemBase编号: 731036
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)C(Oc1c(c(ccc1)C)C)(C)C)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)C(Oc1cccc(c1C)C)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11-6-5-7-15(12(11)2)26-19(3,4)18(25)21-13-8-14-17(24)20-9-16(23)22(14)10-13/h5-7,13-14H,8-10H2,1-4H3,(H,20,24)(H,21,25)/t13-,14+/m1/s1
• InChIKey: JLWKWKSHSFEENI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,3-dimethylphenoxy)-2-methylpropanamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,3-dimethylphenoxy)-2-methylpropanamide
• 别名: 2-(2,3-dimethylphenoxy)-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.106617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74040604
• LogD (pH = 7.4): 0.7403314
• Log P: 0.740407
• 摩尔折射率: 95.4609 cm^3
• 极化性: 37.005253 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.6
• LOG S: -3.19
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4