8-(3-fluoropyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 556724
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)c1c(F)cncc1)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)c1ccncc1F)c1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c1-24-19(26)17(15-5-3-2-4-6-15)13-21(24)8-11-25(12-9-21)20(27)16-7-10-23-14-18(16)22/h2-7,10,14,17H,8-9,11-13H2,1H3
• InChIKey: KLSYKLYCDWGATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoropyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-fluoropyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-fluoroisonicotinoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2775011
• LogD (pH = 7.4): 1.2775298
• Log P: 1.2775302
• 摩尔折射率: 100.166 cm^3
• 极化性: 37.8623 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2