4-methyl-3-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamido)methyl]benzoic acid

• ChemBase编号: 351929
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(=O)N(CCC2)C)CN(CC(=O)NCc2cc(C(=O)O)ccc2C)CC1
• Canonical SMILES: O=C(CN1CCC2(C1)CCCN(C2=O)C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-14-4-5-15(18(25)26)10-16(14)11-21-17(24)12-23-9-7-20(13-23)6-3-8-22(2)19(20)27/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: FCIFOUDSLKJXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamido)methyl]benzoic acid
• IUPAC传统名: 4-methyl-3-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamido)methyl]benzoic acid
• 别名: 4-methyl-3-({[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)acetyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.128695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7967329
• LogD (pH = 7.4): -1.8207262
• Log P: -1.787633
• 摩尔折射率: 102.3145 cm^3
• 极化性: 39.029057 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.29
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5