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

• ChemBase编号: 846854
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c(C(=O)N[C@H]3C[C@@H]4N(C3)CCN(C4)C)cccc2[nH]c(n1)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C17H23N5O/c1-11-18-15-5-3-4-14(16(15)19-11)17(23)20-12-8-13-10-21(2)6-7-22(13)9-12/h3-5,12-13H,6-10H2,1-2H3,(H,18,19)(H,20,23)/t12-,13-/m0/s1
• InChIKey: HERKKVLLJUXVAD-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.530519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8794484
• LogD (pH = 7.4): -0.9949345
• Log P: 0.3306181
• 摩尔折射率: 89.6903 cm^3
• 极化性: 35.577316 Å^3
• 极化表面积: 64.26 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: -0.39
• LOG S: -2.46
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2