8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 848138
• 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)CCN(Cc1cc(Cn3nccc3)c(cc1)OC)CC2)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H26N4O3/c1-22-15-20(27-19(22)25)6-10-23(11-7-20)13-16-4-5-18(26-2)17(12-16)14-24-9-3-8-21-24/h3-5,8-9,12H,6-7,10-11,13-15H2,1-2H3
• InChIKey: QYFURMQNNWSXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-methyl-1-oxa-3,8-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): -1.0763413
• LogD (pH = 7.4): 0.6976492
• Log P: 1.5345398
• 摩尔折射率: 113.8464 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: 1.47
• LOG S: -2.15
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5