7-[(3,4-difluorophenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 663029
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O2/c1-15-3-5-17(12-25-15)20(28)27-10-8-22(14-27)7-2-9-26(21(22)29)13-16-4-6-18(23)19(24)11-16/h3-6,11-12H,2,7-10,13-14H2,1H3
• InChIKey: KITDSIBDQADZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[(6-methyl-3-pyridinyl)carbonyl]-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): 2.1180277
• LogD (pH = 7.4): 2.1463478
• Log P: 2.146722
• 摩尔折射率: 105.0227 cm^3
• 极化性: 39.33911 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3