4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 517387
• 分子式: C22H26F2N4O
• 平均质量: 400.4648464
• 单一同位素质量: 400.20746791
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N4O/c1-25-20-12-17(5-8-26-20)21(29)28-10-7-22(15-28)6-2-9-27(14-22)13-16-3-4-18(23)19(24)11-16/h3-5,8,11-12H,2,6-7,9-10,13-15H2,1H3,(H,25,26)
• InChIKey: WJTQUCSPFNXIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5490871
• LogD (pH = 7.4): 2.2910933
• Log P: 2.6784608
• 摩尔折射率: 111.1072 cm^3
• 极化性: 40.826588 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.21
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3