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

• ChemBase编号: 656800
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2ncccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(c1ccccn1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24N4O3/c1-14-16(15(2)27-22-14)12-24-13-20(11-18(24)25)6-9-23(10-7-20)19(26)17-5-3-4-8-21-17/h3-5,8H,6-7,9-13H2,1-2H3
• InChIKey: OYWQIVLTXPVZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(2-pyridinylcarbonyl)-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): 0.2992825
• LogD (pH = 7.4): 0.2993401
• Log P: 0.2993408
• 摩尔折射率: 100.7578 cm^3
• 极化性: 37.739716 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.16
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3