7-[(4-fluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 760358
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O2/c1-28-20-23-11-17(12-24-20)13-25-10-8-21(15-25)7-2-9-26(19(21)27)14-16-3-5-18(22)6-4-16/h3-6,11-12H,2,7-10,13-15H2,1H3
• InChIKey: GVESYMGQGQSWAX-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]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(2-methoxy-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5018862
• LogD (pH = 7.4): 1.2571691
• Log P: 2.331331
• 摩尔折射率: 105.1161 cm^3
• 极化性: 40.022827 Å^3
• 极化表面积: 58.56 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: 2.23
• LOG S: -2.53
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4