N-(5-chloro-2-methoxyphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 390318
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1cc(ccc1OC)Cl)CC2)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)OC(=O)N(C2)C)Cl
• InChI: InChI=1S/C16H20ClN3O4/c1-19-10-16(24-15(19)22)5-7-20(8-6-16)14(21)18-12-9-11(17)3-4-13(12)23-2/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)
• InChIKey: SFCDUQFIHHMJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.703974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3963712
• LogD (pH = 7.4): 1.3963511
• Log P: 1.3963716
• 摩尔折射率: 89.9256 cm^3
• 极化性: 34.178097 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.16
• LOG S: -3.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2