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

• ChemBase编号: 550906
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(nc(cs1)CCNC(=O)C1NCC2(C1)CCNCC2)c1cnccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H25N5OS/c25-17(16-10-19(13-23-16)4-8-20-9-5-19)22-7-3-15-12-26-18(24-15)14-2-1-6-21-11-14/h1-2,6,11-12,16,20,23H,3-5,7-10,13H2,(H,22,25)
• InChIKey: SYDUIQNACGKPPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187852
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.021374
• LogD (pH = 7.4): -4.719986
• Log P: 0.43146983
• 摩尔折射率: 111.826 cm^3
• 极化性: 40.545666 Å^3
• 极化表面积: 78.94 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: 5
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.55
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5