3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 770287
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C18H21N3O3S/c22-15-9-18(24-10-15)4-6-21(7-5-18)17(23)20-14-3-1-2-13(8-14)16-11-25-12-19-16/h1-3,8,11-12,15,22H,4-7,9-10H2,(H,20,23)
• InChIKey: OIDLPOIQRZFTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1596189
• LogD (pH = 7.4): 1.1596843
• Log P: 1.159686
• 摩尔折射率: 96.5877 cm^3
• 极化性: 37.819595 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2