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

• ChemBase编号: 865163
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(ncc(CN2CC3(CN(CC4CCC4)CCC3)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-24-18-20-10-17(11-21-18)13-23-9-7-19(15-23)6-3-8-22(14-19)12-16-4-2-5-16/h10-11,16H,2-9,12-15H2,1H3
• InChIKey: LIIRNGFJNGEAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[(2-methoxy-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3069367
• LogD (pH = 7.4): -0.67024213
• Log P: 2.2851753
• 摩尔折射率: 96.9988 cm^3
• 极化性: 37.711388 Å^3
• 极化表面积: 41.49 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: 2.92
• LOG S: -1.11
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4