4-methyl-3-[(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]benzoic acid

• ChemBase编号: 763603
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCc1cc(C(=O)O)ccc1C)CC2)C
• Canonical SMILES: O=C(CN1CCC2(CC1)OC(=O)N(C2)C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-13-3-4-14(17(24)25)9-15(13)10-20-16(23)11-22-7-5-19(6-8-22)12-21(2)18(26)27-19/h3-4,9H,5-8,10-12H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: KXIZPXDDCARKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]benzoic acid
• IUPAC传统名: 4-methyl-3-[(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]benzoic acid
• 别名: 4-methyl-3-({[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)acetyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1317887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9293739
• LogD (pH = 7.4): -2.2879303
• Log P: -1.9370295
• 摩尔折射率: 98.9681 cm^3
• 极化性: 37.920296 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.31
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5