4-(4-cyclopentylpyrimidin-2-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 393224
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(C2CCCC2)ccn1)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: C1CNCC2(CO1)OCCN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4O2/c1-2-4-14(3-1)15-5-6-19-16(20-15)21-8-10-23-17(12-21)11-18-7-9-22-13-17/h5-6,14,18H,1-4,7-13H2
• InChIKey: XHRFBZADAFFRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpyrimidin-2-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(4-cyclopentylpyrimidin-2-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-(4-cyclopentylpyrimidin-2-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1935865
• LogD (pH = 7.4): 0.3328004
• Log P: 1.8190005
• 摩尔折射率: 88.7228 cm^3
• 极化性: 34.27468 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 2.22
• LOG S: -2.41
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 2