2-({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid

• ChemBase编号: 5419
• 分子式: C21H23N3O7
• 平均质量: 429.42322
• 单一同位素质量: 429.15360009
• SMILES: CC(=O)Nc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(CC[C@H]2CC1)NC(=O)OCC(=O)O
• Canonical SMILES: OC(=O)COC(=O)N[C@]12CC[C@H](CC1)[C@@H]1[C@H]2C(=O)N(C1=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1
• InChIKey: WBCOLMYVEBTZOA-OKRSVSQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid
• IUPAC传统名: ({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid
• 别名: [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID

登记号

• PubChem SID: 160968847; 99444255
• PubChem CID: 444144

理论计算性质

JChem

• Acid pKa: 3.4721415
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6209419
• LogD (pH = 7.4): -2.9860137
• Log P: 0.39750907
• 摩尔折射率: 106.0001 cm^3
• 极化性: 40.832226 Å^3
• 极化表面积: 142.11 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: 1.12
• LOG S: -2.85
• 溶解度: 6.04e-01 g/l

详细说明

DrugBank - DB07784

Drug information: experimental