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

• ChemBase编号: 571400
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1cnc(nc1)SC)C2
• Canonical SMILES: CSc1ncc(cn1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C14H17N5O3S/c1-18-7-11(20)19-6-9(3-10(19)13(18)22)17-12(21)8-4-15-14(23-2)16-5-8/h4-5,9-10H,3,6-7H2,1-2H3,(H,17,21)/t9-,10+/m1/s1
• InChIKey: ABDTULMYEFIKAZ-ZJUUUORDSA-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]-2-(methylsulfanyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(methylsulfanyl)pyrimidine-5-carboxamide
• 别名: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(methylthio)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.134484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3435291
• LogD (pH = 7.4): -1.343527
• Log P: -1.3435261
• 摩尔折射率: 85.1456 cm^3
• 极化性: 32.11734 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.46
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3