N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 417862
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc3nc([nH]c3cc1)C)C2
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H19N5O3/c1-9-18-12-4-3-10(5-13(12)19-9)16(24)20-11-6-14-17(25)21(2)8-15(23)22(14)7-11/h3-5,11,14H,6-8H2,1-2H3,(H,18,19)(H,20,24)/t11-,14-/m0/s1
• InChIKey: YLNRTHZPXRGHJZ-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6061352
• LogD (pH = 7.4): -1.323016
• Log P: -1.3176961
• 摩尔折射率: 89.1276 cm^3
• 极化性: 34.965427 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -1.73
• LOG S: -1.52
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2