9-(2-hydroxyethyl)-1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 399459
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CCO)nonc1C
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1nonc1C
• InChI: InChI=1S/C16H25N5O4/c1-12-14(18-25-17-12)15(24)21-8-7-19(2)16(11-21)4-3-13(23)20(6-5-16)9-10-22/h22H,3-11H2,1-2H3
• InChIKey: SQKPTDIDIZGLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6612682
• LogD (pH = 7.4): -2.1659746
• Log P: -1.9496411
• 摩尔折射率: 91.4731 cm^3
• 极化性: 34.191822 Å^3
• 极化表面积: 103.01 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: 7
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.83
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3