2-ethyl-9-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 732182
• 分子式: C23H32N4S
• 平均质量: 396.59198
• 单一同位素质量: 396.23476804
• SMILES: c1(ncc(CN2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cn1)SC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1cnc(nc1)SC)c1ccccc1
• InChI: InChI=1S/C23H32N4S/c1-3-26-17-21(20-7-5-4-6-8-20)13-23(18-26)9-11-27(12-10-23)16-19-14-24-22(28-2)25-15-19/h4-8,14-15,21H,3,9-13,16-18H2,1-2H3
• InChIKey: ITDUKSYVALDEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-{[2-(methylthio)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9015285
• LogD (pH = 7.4): 0.84889346
• Log P: 3.9901636
• 摩尔折射率: 120.8217 cm^3
• 极化性: 46.69702 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.91
• LOG S: -4.42
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5