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

• ChemBase编号: 335998
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(ncc(CN2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-27-20-23-11-18(12-24-20)14-26-10-8-21(16-26)7-2-9-25(15-21)13-17-3-5-19(22)6-4-17/h3-6,11-12H,2,7-10,13-16H2,1H3
• InChIKey: PXMVRKTUDVJOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(2-methoxy-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): -1.2831866
• LogD (pH = 7.4): 1.3542004
• Log P: 2.9272044
• 摩尔折射率: 105.2848 cm^3
• 极化性: 40.31541 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.45
• LOG S: -1.81
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4