2-[6-(3-fluorophenyl)pyridine-3-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 649877
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cnc(c3cc(F)ccc3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H22FN3O2/c1-24-10-3-8-21(20(24)27)9-11-25(14-21)19(26)16-6-7-18(23-13-16)15-4-2-5-17(22)12-15/h2,4-7,12-13H,3,8-11,14H2,1H3
• InChIKey: DXBOEUMAPQRRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(3-fluorophenyl)pyridine-3-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-(3-fluorophenyl)pyridine-3-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}-7-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): 2.180243
• LogD (pH = 7.4): 2.1812398
• Log P: 2.1812525
• 摩尔折射率: 100.3664 cm^3
• 极化性: 39.19105 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: 1.15
• LOG S: -2.86
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2