4-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 407478
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N(c1nccs1)C(=O)c1ccc(CN2CCC3(OC(=O)NC3)CC2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1ccc(cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C18H20N4O3S/c23-15(21-16-19-7-10-26-16)14-3-1-13(2-4-14)11-22-8-5-18(6-9-22)12-20-17(24)25-18/h1-4,7,10H,5-6,8-9,11-12H2,(H,20,24)(H,19,21,23)
• InChIKey: VPAWVMQPNNORSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 4-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(1,3-thiazol-2-yl)benzamide
• 别名: 4-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.1154375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9426583
• LogD (pH = 7.4): 0.8303104
• Log P: 1.7511295
• 摩尔折射率: 99.1857 cm^3
• 极化性: 37.476486 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.59
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4