8-(2-aminopyrimidin-4-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 818328
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1nc(ncc1)N)CC2)C
• Canonical SMILES: Nc1nccc(n1)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-23-17(25)15(14-5-3-2-4-6-14)13-19(23)8-11-24(12-9-19)16-7-10-21-18(20)22-16/h2-7,10,15H,8-9,11-13H2,1H3,(H2,20,21,22)
• InChIKey: NNCRVGWMJJQKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-aminopyrimidin-4-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-aminopyrimidin-4-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-amino-4-pyrimidinyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.831202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36666906
• LogD (pH = 7.4): 1.4348348
• Log P: 1.6833593
• 摩尔折射率: 99.2875 cm^3
• 极化性: 36.73158 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2