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

• ChemBase编号: 402857
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: N1(C(C(=O)NCCc2nc(sc2)N)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1csc(n1)N)CCNCC2
• InChI: InChI=1S/C15H25N5OS/c1-20-10-15(3-6-17-7-4-15)8-12(20)13(21)18-5-2-11-9-22-14(16)19-11/h9,12,17H,2-8,10H2,1H3,(H2,16,19)(H,18,21)
• InChIKey: WRYKNIWXCJKXEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303202
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.104456
• LogD (pH = 7.4): -3.8133752
• Log P: -0.13725601
• 摩尔折射率: 88.3497 cm^3
• 极化性: 34.15659 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.32
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4