9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 817235
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1cnc(nc1)NCC)CC2)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H31N5O/c1-3-24-22-25-14-18(15-26-22)16-28-11-9-23(10-12-28)13-20(21(29)27(2)17-23)19-7-5-4-6-8-19/h4-8,14-15,20H,3,9-13,16-17H2,1-2H3,(H,24,25,26)
• InChIKey: KZLFQUSAPBRSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39451763
• LogD (pH = 7.4): 1.368253
• Log P: 2.060838
• 摩尔折射率: 117.985 cm^3
• 极化性: 44.487263 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.86
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5