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

• ChemBase编号: 543987
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)c2cscc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccsc1
• InChI: InChI=1S/C17H25N3O3S/c1-18-7-8-20(16(23)14-3-11-24-12-14)13-17(18)4-2-15(22)19(6-5-17)9-10-21/h3,11-12,21H,2,4-10,13H2,1H3
• InChIKey: WLTMBQOOWTUBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2568538
• LogD (pH = 7.4): -0.6236509
• Log P: -0.2752649
• 摩尔折射率: 93.9888 cm^3
• 极化性: 35.876038 Å^3
• 极化表面积: 64.09 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: 0.2
• LOG S: -3.24
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3