2-methoxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid

• ChemBase编号: 561793
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(C(=O)O)c(cc1)OC)CCC2)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H22N2O5/c1-18-10-17(24-16(18)22)6-3-7-19(11-17)9-12-4-5-14(23-2)13(8-12)15(20)21/h4-5,8H,3,6-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: NMIATCPMTHHQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid
• 别名: 2-methoxy-5-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]benzoic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.624101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2200574
• LogD (pH = 7.4): -1.3524454
• Log P: -1.2215062
• 摩尔折射率: 87.3658 cm^3
• 极化性: 33.773853 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.63
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4