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

• ChemBase编号: 644078
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1(C(=O)c2nc(ccc2)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O/c1-16-5-2-8-19(25-16)21(28)27-12-10-22(15-27)9-4-11-26(14-22)13-17-6-3-7-18(23)20(17)24/h2-3,5-8H,4,9-15H2,1H3
• InChIKey: UICQUJPBRBKOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(6-methyl-2-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): 1.2859824
• LogD (pH = 7.4): 2.8538198
• Log P: 3.1284456
• 摩尔折射率: 104.8194 cm^3
• 极化性: 39.602566 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: -4.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3