7-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 361945
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(Cn3nccc3)c(cc1)OC)CCC2)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H26N4O3/c1-22-14-20(27-19(22)25)7-3-9-23(15-20)12-16-5-6-18(26-2)17(11-16)13-24-10-4-8-21-24/h4-6,8,10-11H,3,7,9,12-15H2,1-2H3
• InChIKey: LWWNFAYTXDHTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25696018
• LogD (pH = 7.4): 1.4670516
• Log P: 1.9919428
• 摩尔折射率: 113.6256 cm^3
• 极化性: 39.55876 Å^3
• 极化表面积: 59.83 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: 1.36
• LOG S: -2.05
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5