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

• ChemBase编号: 704533
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1c(nc(nc1)C(C)C)C)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C17H23N5O3/c1-9(2)15-18-6-12(10(3)19-15)16(24)20-11-5-13-17(25)21(4)8-14(23)22(13)7-11/h6,9,11,13H,5,7-8H2,1-4H3,(H,20,24)/t11-,13+/m1/s1
• InChIKey: LWMRUTRMZPVONL-YPMHNXCESA-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]-4-methyl-2-(propan-2-yl)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-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6627245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6774678
• LogD (pH = 7.4): -0.677353
• Log P: -0.6773513
• 摩尔折射率: 90.858 cm^3
• 极化性: 34.37006 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: -1.48
• LOG S: -1.76
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3