2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 849503
• 分子式: C23H32N4S
• 平均质量: 396.59198
• 单一同位素质量: 396.23476804
• SMILES: c1(ncc(CN2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C23H32N4S/c1-3-28-22-24-13-21(14-25-22)16-27-11-9-23(18-27)8-5-10-26(17-23)15-20-7-4-6-19(2)12-20/h4,6-7,12-14H,3,5,8-11,15-18H2,1-2H3
• InChIKey: AUYGRKMUALZSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-{[2-(ethylthio)-5-pyrimidinyl]methyl}-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.022007601
• LogD (pH = 7.4): 2.1068728
• Log P: 4.336842
• 摩尔折射率: 121.2031 cm^3
• 极化性: 46.69553 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.53
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5