(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid

• ChemBase编号: 6105
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C(=O)(O)C[C@H](C(=O)N[C@@H]1C(=O)NCCCCCCn2cc(C1)c1c2cccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(=O)O)C
• InChI: InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1
• InChIKey: AKWKBACKRMYPRV-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid
• IUPAC传统名: (3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid
• 别名: 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID

登记号

• PubChem SID: 160969530; 99444964
• PubChem CID: 5289314

理论计算性质

JChem

• Acid pKa: 4.4417634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3813896
• LogD (pH = 7.4): 0.6191092
• Log P: 3.4745734
• 摩尔折射率: 123.2236 cm^3
• 极化性: 48.95054 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -4.59
• 溶解度: 1.13e-02 g/l

详细说明

DrugBank - DB08493

Drug information: experimental