methyl (2S)-3-(4-hydroxyphenyl)-2-({9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl}formamido)propanoate

• ChemBase编号: 484791
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H20N2O5/c1-29-22(28)18(11-13-5-7-15(25)8-6-13)23-21(27)17-12-24-10-9-14-3-2-4-16(19(14)24)20(17)26/h2-8,12,18,25H,9-11H2,1H3,(H,23,27)/t18-/m0/s1
• InChIKey: XFTFWAWAEHCNHS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(4-hydroxyphenyl)-2-({9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-10-yl}formamido)propanoate
• IUPAC传统名: methyl (2S)-3-(4-hydroxyphenyl)-2-({9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-10-yl}formamido)propanoate
• 别名: methyl (2S)-3-(4-hydroxyphenyl)-2-{[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]amino}propanoate

理论计算性质

JChem

• Acid pKa: 9.501972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.375087
• LogD (pH = 7.4): 2.371731
• Log P: 2.37513
• 摩尔折射率: 107.3038 cm^3
• 极化性: 40.352585 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.97
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 6