2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid

• ChemBase编号: 5659
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: CC(NC(=O)c1ccc2c(n3c(c4c(cccc4)OCC3)c2C2CCCCC2)c1)(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc2c(c1)n1CCOc3c(c1c2C1CCCCC1)cccc3)(C)C
• InChI: InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
• InChIKey: LNQWELVSNCYKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid
• IUPAC传统名: 2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid
• 别名: N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE

登记号

• PubChem SID: 160969086; 99444502
• PubChem CID: 11987832

理论计算性质

JChem

• Acid pKa: 3.7893882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.490081
• LogD (pH = 7.4): 1.9353064
• Log P: 5.2025332
• 摩尔折射率: 127.0076 cm^3
• 极化性: 50.986115 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.17
• LOG S: -5.68
• 溶解度: 9.43e-04 g/l

详细说明

DrugBank - DB08031

Drug information: experimental