8-(6-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 640649
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)N)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Nc1ncnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H21F2N5O/c20-14-5-13(6-15(21)7-14)10-26-11-19(9-18(26)27)1-3-25(4-2-19)17-8-16(22)23-12-24-17/h5-8,12H,1-4,9-11H2,(H2,22,23,24)
• InChIKey: FGIIAPJNIROZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6-amino-4-pyrimidinyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42796087
• LogD (pH = 7.4): 1.7499292
• Log P: 1.9676201
• 摩尔折射率: 100.0848 cm^3
• 极化性: 36.147255 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: 1.83
• LOG S: -3.48
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3