N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 616951
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1C(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O2/c22-17-3-1-2-16(12-17)21(6-10-27-11-7-21)15-25-19(26)18-13-20(14-24-18)4-8-23-9-5-20/h1-3,12,18,23-24H,4-11,13-15H2,(H,25,26)
• InChIKey: LLSXQGWUOCTOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.959659
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.441867
• LogD (pH = 7.4): -4.1523643
• Log P: 0.9989151
• 摩尔折射率: 102.8861 cm^3
• 极化性: 40.37756 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.67
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4