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

• ChemBase编号: 817403
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1(C(=O)c2cnc(cc2)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O/c1-16-6-7-17(12-25-16)21(28)27-11-9-22(15-27)8-3-10-26(14-22)13-18-4-2-5-19(23)20(18)24/h2,4-7,12H,3,8-11,13-15H2,1H3
• InChIKey: MSVVNWLJJAIMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(6-methyl-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84803045
• LogD (pH = 7.4): 2.4547577
• Log P: 2.7425952
• 摩尔折射率: 105.1914 cm^3
• 极化性: 39.59754 Å^3
• 极化表面积: 36.44 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: 3.14
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3