N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 599929
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H27N5O2/c1-12-8-13(2)22(17(24)18-12)5-4-16(23)19-14-9-15-11-20(3)6-7-21(15)10-14/h8,14-15H,4-7,9-11H2,1-3H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: NUXXZKTZMMMRBY-GJZGRUSLSA-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]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.689899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0330844
• LogD (pH = 7.4): -2.348016
• Log P: -0.95912004
• 摩尔折射率: 94.08 cm^3
• 极化性: 35.822723 Å^3
• 极化表面积: 68.25 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: 1
• Log P: -1.75
• LOG S: -1.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4