N-(1,3-benzothiazol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 603038
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1cc2ncsc2cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H24N4O3S/c1-13(24)20-11-15-4-5-19(26-15)6-8-23(9-7-19)18(25)22-14-2-3-17-16(10-14)21-12-27-17/h2-3,10,12,15H,4-9,11H2,1H3,(H,20,24)(H,22,25)
• InChIKey: GVTVMDAVBLVNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-1,3-benzothiazol-5-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.897848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83722955
• LogD (pH = 7.4): 0.8373678
• Log P: 0.8373709
• 摩尔折射率: 103.4317 cm^3
• 极化性: 40.518196 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3