1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 866045
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(N2CCC3(N(Cc4cnc(nc4)COC)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C25H31N5O/c1-19-14-23(21-6-3-4-7-22(21)28-19)29-12-9-25(10-13-29)8-5-11-30(25)17-20-15-26-24(18-31-2)27-16-20/h3-4,6-7,14-16H,5,8-13,17-18H2,1-2H3
• InChIKey: MGRSGYIJOWZKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-(1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-1,8-diazaspiro[4.5]dec-8-yl)-2-methylquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0976734
• LogD (pH = 7.4): 0.23401526
• Log P: 2.822735
• 摩尔折射率: 124.2358 cm^3
• 极化性: 48.68216 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.5
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5