9-(3-fluoropyridin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 825210
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1c(F)cncc1)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)c2ccncc2F)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H24FN3O/c1-24-15-21(13-17(20(24)26)16-5-3-2-4-6-16)8-11-25(12-9-21)19-7-10-23-14-18(19)22/h2-7,10,14,17H,8-9,11-13,15H2,1H3
• InChIKey: YGXOHUGASBGCCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoropyridin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluoropyridin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-4-pyridinyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8881468
• LogD (pH = 7.4): 2.5327787
• Log P: 2.5676527
• 摩尔折射率: 100.3777 cm^3
• 极化性: 37.97923 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2