7-(cyclobutylmethyl)-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 433953
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: N1(CC2(CN(CC3CCC3)CCC2)CC1)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C19H30N4/c1-16-20-10-18(11-21-16)13-23-9-7-19(15-23)6-3-8-22(14-19)12-17-4-2-5-17/h10-11,17H,2-9,12-15H2,1H3
• InChIKey: MYDIKIHMYNZAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-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): -2.702812
• LogD (pH = 7.4): -0.7874464
• Log P: 2.235023
• 摩尔折射率: 95.214 cm^3
• 极化性: 36.96198 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.42
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4