2-[(2-ethylpyrimidin-5-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 565621
• 分子式: C22H29FN4
• 平均质量: 368.4908632
• 单一同位素质量: 368.23762517
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4/c1-2-21-24-12-19(13-25-21)15-27-11-9-22(17-27)8-3-10-26(16-22)14-18-4-6-20(23)7-5-18/h4-7,12-13H,2-3,8-11,14-17H2,1H3
• InChIKey: NMEWITNUYDQTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2-ethyl-5-pyrimidinyl)methyl]-7-(4-fluorobenzyl)-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): -0.8657097
• LogD (pH = 7.4): 1.922759
• Log P: 3.583106
• 摩尔折射率: 108.1269 cm^3
• 极化性: 41.394302 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4