6-cyclopentyl-2-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 412204
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN2CC3N(CC2)CCC3)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCCC1)c1ccc(cc1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C23H30N4O/c28-22-14-21(18-4-1-2-5-18)24-23(25-22)19-9-7-17(8-10-19)15-26-12-13-27-11-3-6-20(27)16-26/h7-10,14,18,20H,1-6,11-13,15-16H2,(H,24,25,28)
• InChIKey: NGBQYJHHXAAPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopentyl-2-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclopentyl-2-[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.976159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29408425
• LogD (pH = 7.4): 0.9121544
• Log P: 2.1870656
• 摩尔折射率: 114.0387 cm^3
• 极化性: 43.45831 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4