8-(2-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 721516
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(cc(c3)F)F)CC2)ccnc1N
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C19H21F2N5O/c20-14-7-13(8-15(21)9-14)11-26-12-19(10-17(26)27)2-5-25(6-3-19)16-1-4-23-18(22)24-16/h1,4,7-9H,2-3,5-6,10-12H2,(H2,22,23,24)
• InChIKey: ZYCKGXKBDKZSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-amino-4-pyrimidinyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.831339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73499495
• LogD (pH = 7.4): 1.803049
• Log P: 2.0519485
• 摩尔折射率: 99.7173 cm^3
• 极化性: 36.151115 Å^3
• 极化表面积: 75.35 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: 1.86
• LOG S: -3.51
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3