N-cyclohexyl-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 655734
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)NC2CCCCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)NC1CCCCC1
• InChI: InChI=1S/C21H32N4O3/c1-15-18(16(2)28-23-15)13-25-14-21(12-19(25)26)8-10-24(11-9-21)20(27)22-17-6-4-3-5-7-17/h17H,3-14H2,1-2H3,(H,22,27)
• InChIKey: OEIFZWKSFSOQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-cyclohexyl-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-cyclohexyl-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.869842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9663461
• LogD (pH = 7.4): 0.966389
• Log P: 0.96638954
• 摩尔折射率: 107.2038 cm^3
• 极化性: 40.70634 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 2.26
• LOG S: -3.96
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3