N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 854171
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(nccc1c1ccccc1)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-4-17(5-3-1)19-6-11-23-20(24-19)7-12-22-18-8-13-26-21(16-18)9-14-25-15-10-21/h1-6,11,18,22H,7-10,12-16H2
• InChIKey: IXMJVCDQNMAKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(4-phenylpyrimidin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4108356
• LogD (pH = 7.4): -0.41414627
• Log P: 1.9055945
• 摩尔折射率: 101.7852 cm^3
• 极化性: 41.140648 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.81
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5