2-[(2-ethylpyrimidin-5-yl)methyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 436497
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(CC2(CN(CCc3ccccc3)CCC2)CC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C23H32N4/c1-2-22-24-15-21(16-25-22)17-27-14-11-23(19-27)10-6-12-26(18-23)13-9-20-7-4-3-5-8-20/h3-5,7-8,15-16H,2,6,9-14,17-19H2,1H3
• InChIKey: XSGXKXWQUNQVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2-ethyl-5-pyrimidinyl)methyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1792223
• LogD (pH = 7.4): 1.2233428
• Log P: 3.710435
• 摩尔折射率: 112.6655 cm^3
• 极化性: 43.552288 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.94
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5