N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide

• ChemBase编号: 2736
• 分子式: C31H45N3O3S
• 平均质量: 539.7723
• 单一同位素质量: 539.31816332
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)
• InChIKey: FZFMMSSQQXCBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide
• IUPAC传统名: N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide
• 别名: Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide

登记号

• PubChem SID: 160966185; 46505219
• PubChem CID: 447015

理论计算性质

JChem

• Acid pKa: 9.913943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.826252
• LogD (pH = 7.4): 5.879144
• Log P: 5.8810554
• 摩尔折射率: 155.0436 cm^3
• 极化性: 61.950386 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.38
• LOG S: -6.61
• 溶解度: 1.33e-04 g/l

详细说明

DrugBank - DB03031

Drug information: experimental