2-{[(5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 852256
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H20N4O2S/c22-16(21-10-9-20-8-1-3-13(20)11-21)15-5-4-14(23-15)12-24-17-18-6-2-7-19-17/h2,4-7,13H,1,3,8-12H2
• InChIKey: TZRACXKNWWHUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• 别名: 2-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2697061
• LogD (pH = 7.4): 0.5037778
• Log P: 1.4124507
• 摩尔折射率: 94.6445 cm^3
• 极化性: 35.73659 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4