N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 619588
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(nc(cs1)CCNC(=O)C1NCC2(C1)CCNCC2)c1ncccn1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H24N6OS/c25-16(14-10-18(12-23-14)3-8-19-9-4-18)22-7-2-13-11-26-17(24-13)15-20-5-1-6-21-15/h1,5-6,11,14,19,23H,2-4,7-10,12H2,(H,22,25)
• InChIKey: BFAPVYCLHFJSIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001724
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.2669826
• LogD (pH = 7.4): -4.791192
• Log P: 0.4138331
• 摩尔折射率: 120.9221 cm^3
• 极化性: 39.02579 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.92
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 5