8-[(2-aminopyridin-3-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 587763
• 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(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C21H24F2N4O/c22-17-4-3-15(10-18(17)23)12-27-14-21(11-19(27)28)5-8-26(9-6-21)13-16-2-1-7-25-20(16)24/h1-4,7,10H,5-6,8-9,11-14H2,(H2,24,25)
• InChIKey: CHHNCFXXTZXTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-amino-3-pyridinyl)methyl]-2-(3,4-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 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: 39.200066 Å^3
• 极化表面积: 62.46 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: 1.79
• LOG S: -3.55
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4