9-(dimethyl-1,2-oxazole-4-carbonyl)-1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 471090
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)CC3COCC3)C)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(CC1)CN(CCN2C)CC1CCOC1)C
• InChI: InChI=1S/C20H32N4O3/c1-15-18(16(2)27-21-15)19(25)24-7-5-20(6-8-24)14-23(10-9-22(20)3)12-17-4-11-26-13-17/h17H,4-14H2,1-3H3
• InChIKey: QIADQAZTRQDTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)carbonyl]-1-methyl-4-(tetrahydrofuran-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6291847
• LogD (pH = 7.4): -2.4253879
• Log P: -0.21681555
• 摩尔折射率: 106.0975 cm^3
• 极化性: 40.042786 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.61
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3