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

• ChemBase编号: 362385
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C22H26FN3O/c1-17-4-2-5-20(24-17)15-25-13-11-22(16-25)10-3-12-26(21(22)27)14-18-6-8-19(23)9-7-18/h2,4-9H,3,10-16H2,1H3
• InChIKey: XRTBIAFCWUOPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14859655
• LogD (pH = 7.4): 1.6019034
• Log P: 2.7288964
• 摩尔折射率: 103.955 cm^3
• 极化性: 40.12581 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4