N-[4-(morpholine-4-carbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 398452
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Nc1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Nc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H24N4O5/c24-16(22-9-11-27-12-10-22)14-1-3-15(4-2-14)21-17(25)23-7-5-19(6-8-23)13-20-18(26)28-19/h1-4H,5-13H2,(H,20,26)(H,21,25)
• InChIKey: WWMRXSQPPOIGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholine-4-carbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[4-(morpholine-4-carbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-[4-(morpholin-4-ylcarbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• 摩尔折射率: 101.7072 cm^3
• 极化性: 38.118137 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.448584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19418608
• LogD (pH = 7.4): -0.19418949
• Log P: -0.19418594

Provided by Chembridge

• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.76