2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 332693
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2c4c(ccn2)cccc4)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)c1nccc2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c1-16-20(17(2)29-25-16)14-27-15-23(13-21(27)28)8-11-26(12-9-23)22-19-6-4-3-5-18(19)7-10-24-22/h3-7,10H,8-9,11-15H2,1-2H3
• InChIKey: JMQFJJNVWAILJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(1-isoquinolinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2335922
• LogD (pH = 7.4): 2.2236786
• Log P: 2.3074763
• 摩尔折射率: 113.4503 cm^3
• 极化性: 43.49479 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3