2-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 750591
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C18H20N4O3S/c23-16(21-14-4-1-3-13(9-14)15-10-26-12-20-15)22-7-2-5-18(6-8-22)11-19-17(24)25-18/h1,3-4,9-10,12H,2,5-8,11H2,(H,19,24)(H,21,23)
• InChIKey: KZZNYXIHDDHKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: 2-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: 2-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.768784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9354862
• LogD (pH = 7.4): 1.9355507
• Log P: 1.9355532
• 摩尔折射率: 98.3781 cm^3
• 极化性: 38.42286 Å^3
• 极化表面积: 83.56 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: 2.22
• LOG S: -3.81
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2