8-[(2-aminopyridin-3-yl)methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 388536
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(nccc1)N)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C21H24F2N4O/c22-17-8-15(9-18(23)10-17)12-27-14-21(11-19(27)28)3-6-26(7-4-21)13-16-2-1-5-25-20(16)24/h1-2,5,8-10H,3-4,6-7,11-14H2,(H2,24,25)
• InChIKey: YDAVYEXLTNHMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-amino-3-pyridinyl)methyl]-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.65

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79396296
• LogD (pH = 7.4): 1.0225557
• Log P: 1.9123534
• 摩尔折射率: 105.0642 cm^3
• 极化性: 39.202168 Å^3
• 极化表面积: 62.46 Å^2