9-(dimethyl-1,2-oxazole-4-carbonyl)-1-methyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 531326
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(C(=O)N2CCC3(N(CCN(Cc4c(nc[nH]4)C)C3)C)CC2)c(onc1C)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCN(C2(C1)CCN(CC2)C(=O)c1c(C)onc1C)C
• InChI: InChI=1S/C20H30N6O2/c1-14-17(22-13-21-14)11-25-10-9-24(4)20(12-25)5-7-26(8-6-20)19(27)18-15(2)23-28-16(18)3/h13H,5-12H2,1-4H3,(H,21,22)
• InChIKey: WIDTWRNCAVZPBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8888004
• LogD (pH = 7.4): -1.6543335
• Log P: -0.5782161
• 摩尔折射率: 109.5402 cm^3
• 极化性: 40.884083 Å^3
• 极化表面积: 81.5 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: 1
• Log P: -1.15
• LOG S: -2.34
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3