7-methyl-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 673321
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H26N4O3/c1-12(2)14-11-13(19-24-14)15(22)21-9-5-17(6-10-21)16(23)18-7-4-8-20(17)3/h11-12H,4-10H2,1-3H3,(H,18,23)
• InChIKey: KTIMMWNHUWAQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(5-isopropyl-1,2-oxazole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(5-isopropylisoxazol-3-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• LogD (pH = 7.4): -0.27284178
• Log P: 0.14679535
• 摩尔折射率: 91.3359 cm^3
• 极化性: 34.3481 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.409352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9511969

Provided by Chembridge

• Log P: -0.89
• LOG S: -2.19
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1