8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 502826
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2sc(nc2CC)N)CCC1=O
• InChI: InChI=1S/C17H26N4O2S/c1-3-12-14(24-16(18)19-12)15(23)21-9-5-7-17(11-21)8-6-13(22)20(4-2)10-17/h3-11H2,1-2H3,(H2,18,19)
• InChIKey: XHRLTQJYIRHXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.81022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1449466
• LogD (pH = 7.4): 1.1469339
• Log P: 1.1469593
• 摩尔折射率: 95.0711 cm^3
• 极化性: 35.75481 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.14
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3