N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 628271
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc(on1)CNC1CC2(OCC1)CCOCC2)c1ncccn1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H21N5O3/c1-5-17-14(18-6-1)15-20-13(24-21-15)11-19-12-2-7-23-16(10-12)3-8-22-9-4-16/h1,5-6,12,19H,2-4,7-11H2
• InChIKey: DTIKFBUWNROWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9225901
• LogD (pH = 7.4): -0.22606006
• Log P: 0.24585798
• 摩尔折射率: 108.44 cm^3
• 极化性: 33.215546 Å^3
• 极化表面积: 95.19 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: 8
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.6
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 4