(24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone

• ChemBase编号: 6130
• 分子式: C24H39NO6
• 平均质量: 437.56956
• 单一同位素质量: 437.27773797
• SMILES: N12C(=O)C(=O)C(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]1CCCC2)(C)C
• Canonical SMILES: O=C1CCCCCCCCCCCOC(=O)[C@H]2N(C(=O)C(=O)C(CO1)(C)C)CCCC2
• InChI: InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1
• InChIKey: VUCSBBBCFXBFFY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone
• IUPAC传统名: (24aS)-17,17-dimethyl-hexadecahydro-3H-pyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone
• 别名: (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE

登记号

• PubChem SID: 160969555; 99444991
• PubChem CID: 445646

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1359262
• LogD (pH = 7.4): 5.1359262
• Log P: 5.1359262
• 摩尔折射率: 116.6782 cm^3
• 极化性: 46.32706 Å^3
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.86
• LOG S: -5.44
• 溶解度: 1.57e-03 g/l

详细说明

DrugBank - DB08520

Drug information: experimental