7-[(2-fluorophenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 758124
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: N1(Cc2c(F)cccc2)CC2(CN(Cc3cnc(nc3)CCOC)CC2)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C23H31FN4O/c1-29-12-7-22-25-13-19(14-26-22)15-28-11-9-23(18-28)8-4-10-27(17-23)16-20-5-2-3-6-21(20)24/h2-3,5-6,13-14H,4,7-12,15-18H2,1H3
• InChIKey: ABZOKCJQCQKUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluorobenzyl)-2-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.363835
• LogD (pH = 7.4): 1.3819278
• Log P: 2.8953466
• 摩尔折射率: 114.6528 cm^3
• 极化性: 43.92653 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.9
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6