2-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)pyrimidine

• ChemBase编号: 567603
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CCN(C3CC4(OCC3)CCOCC4)CC2)ncccn1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N4O2/c1-5-18-16(19-6-1)21-9-7-20(8-10-21)15-2-11-23-17(14-15)3-12-22-13-4-17/h1,5-6,15H,2-4,7-14H2
• InChIKey: HFQYVLYMJZLNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)pyrimidine
• 别名: 2-[4-(1,9-dioxaspiro[5.5]undec-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2493036
• LogD (pH = 7.4): -0.48265257
• Log P: 0.5298258
• 摩尔折射率: 89.9876 cm^3
• 极化性: 34.3526 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -1.85
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2