N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 725703
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(=O)[nH]c(cc1C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)C
• InChI: InChI=1S/C17H27N5O2/c1-11(2)6-12-8-15(20-17(24)19-12)16(23)18-13-7-14-10-21(3)4-5-22(14)9-13/h8,11,13-14H,4-7,9-10H2,1-3H3,(H,18,23)(H,19,20,24)/t13-,14-/m0/s1
• InChIKey: OMRIFKIKVMLMAR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.675981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7058117
• LogD (pH = 7.4): -0.9989061
• Log P: 0.0627147
• 摩尔折射率: 93.8678 cm^3
• 极化性: 35.822723 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.19
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4