N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 316231
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c3nc([nH]c3ccc1)C)C2
• Canonical SMILES: Cc1nc2c([nH]1)cccc2C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H17N5O3/c1-8-18-11-4-2-3-10(14(11)19-8)15(23)20-9-5-12-16(24)17-6-13(22)21(12)7-9/h2-4,9,12H,5-7H2,1H3,(H,17,24)(H,18,19)(H,20,23)/t9-,12+/m1/s1
• InChIKey: CXYGIOMFGLFESF-SKDRFNHKSA-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-methyl-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.884435
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7396035
• LogD (pH = 7.4): -1.5447202
• Log P: -1.5413721
• 摩尔折射率: 84.2309 cm^3
• 极化性: 33.13659 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.01
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2