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

• ChemBase编号: 548756
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2cc(ncc2)N)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O/c22-17-3-2-15(10-18(17)23)12-26-8-1-5-21(13-26)6-9-27(14-21)20(28)16-4-7-25-19(24)11-16/h2-4,7,10-11H,1,5-6,8-9,12-14H2,(H2,24,25)
• InChIKey: ANDFITFROQPOTC-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}pyridin-2-amine
• IUPAC传统名: 4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-amine
• 别名: 4-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21621701
• LogD (pH = 7.4): 1.988663
• Log P: 2.3767567
• 摩尔折射率: 105.6138 cm^3
• 极化性: 38.99451 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 2.39
• LOG S: -4.27
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3