7-(2-methoxyethyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 626532
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(C1)CCCN(C2)CCOC
• InChI: InChI=1S/C19H34N4O/c1-4-8-23-17(2)18(13-20-23)14-22-10-7-19(16-22)6-5-9-21(15-19)11-12-24-3/h13H,4-12,14-16H2,1-3H3
• InChIKey: OHQXGASKDZNTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-methoxyethyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)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): -3.1516693
• LogD (pH = 7.4): -0.4241863
• Log P: 1.9222012
• 摩尔折射率: 111.7515 cm^3
• 极化性: 38.728233 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -1.47
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4