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

• ChemBase编号: 791953
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: N1(CC2(CN(CC3CCC3)CCC2)CC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C20H32N4/c1-2-19-21-11-18(12-22-19)14-24-10-8-20(16-24)7-4-9-23(15-20)13-17-5-3-6-17/h11-12,17H,2-10,13-16H2,1H3
• InChIKey: CZZUOQAUFGREKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[(2-ethyl-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): -2.0478113
• LogD (pH = 7.4): -0.13645492
• Log P: 2.883993
• 摩尔折射率: 99.8409 cm^3
• 极化性: 38.806393 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: 3.0
• LOG S: -1.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4