N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 443834
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: N1(C(C(=O)NCCc2nc(sc2)N)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1csc(n1)N)CCN(CC2)C
• InChI: InChI=1S/C18H31N5OS/c1-3-8-23-13-18(5-9-22(2)10-6-18)11-15(23)16(24)20-7-4-14-12-25-17(19)21-14/h12,15H,3-11,13H2,1-2H3,(H2,19,21)(H,20,24)
• InChIKey: CEUFCSQATREXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.436926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3793664
• LogD (pH = 7.4): -2.7204185
• Log P: 1.1251223
• 摩尔折射率: 102.917 cm^3
• 极化性: 39.66815 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6