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

• ChemBase编号: 410492
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1cc3nnn(c3cc1)C)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H18N6O3/c1-20-8-14(23)22-7-10(6-13(22)16(20)25)17-15(24)9-3-4-12-11(5-9)18-19-21(12)2/h3-5,10,13H,6-8H2,1-2H3,(H,17,24)/t10-,13+/m1/s1
• InChIKey: OHMSSWAXAULYLB-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2753075
• LogD (pH = 7.4): -1.2753066
• Log P: -1.2753066
• 摩尔折射率: 98.9925 cm^3
• 极化性: 34.12264 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -1.81
• LOG S: -1.46
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 2