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

• ChemBase编号: 354804
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1nc(sc1)NC)C2
• Canonical SMILES: CNc1scc(n1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C12H15N5O3S/c1-13-12-16-7(5-21-12)10(19)15-6-2-8-11(20)14-3-9(18)17(8)4-6/h5-6,8H,2-4H2,1H3,(H,13,16)(H,14,20)(H,15,19)/t6-,8+/m1/s1
• InChIKey: OTQATFFZEZAWKY-SVRRBLITSA-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-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.539531
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7490352
• LogD (pH = 7.4): -1.7493029
• Log P: -1.7490238
• 摩尔折射率: 75.3832 cm^3
• 极化性: 28.014036 Å^3
• 极化表面积: 103.43 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: 4
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.65
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 3