2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 350881
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(n3nccc3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(C1)CCCN(C2=O)C)n1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-22-10-3-7-20(19(22)25)8-12-23(15-20)14-16-13-17(26-2)5-6-18(16)24-11-4-9-21-24/h4-6,9,11,13H,3,7-8,10,12,14-15H2,1-2H3
• InChIKey: UGRRGFHWKJPZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5867487
• LogD (pH = 7.4): -0.2904486
• Log P: 1.7946988
• 摩尔折射率: 102.0385 cm^3
• 极化性: 39.60959 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.87
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3