1'-[(2-ethylpyrimidin-5-yl)methyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 384136
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: C12(C=Cc3c1cccc3)CCN(Cc1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H23N3/c1-2-19-21-13-16(14-22-19)15-23-11-9-20(10-12-23)8-7-17-5-3-4-6-18(17)20/h3-8,13-14H,2,9-12,15H2,1H3
• InChIKey: PYWZYJSJPNUSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-ethylpyrimidin-5-yl)methyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[(2-ethylpyrimidin-5-yl)methyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[(2-ethylpyrimidin-5-yl)methyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8150846
• LogD (pH = 7.4): 2.6020699
• Log P: 3.653582
• 摩尔折射率: 96.1326 cm^3
• 极化性: 36.40922 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.54
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3