3-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 557759
• 分子式: C17H20N8O3
• 平均质量: 384.3925
• 单一同位素质量: 384.16583654
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Nc1ccc(n2nnnc2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H20N8O3/c1-10-20-21-22-25(10)13-5-3-11(4-6-13)18-17(28)19-12-7-14-16(27)23(2)9-15(26)24(14)8-12/h3-6,12,14H,7-9H2,1-2H3,(H2,18,19,28)/t12-,14+/m1/s1
• InChIKey: LZIJBNFDCMDCGL-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.51908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5130056
• LogD (pH = 7.4): -1.5130054
• Log P: -1.5130054
• 摩尔折射率: 101.6133 cm^3
• 极化性: 37.402554 Å^3
• 极化表面积: 125.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.9
• 极化表面积: 125.35 Å^2
• 可自由旋转的化学键: 3