sodium ({[({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]methyl}sulfanyl)sulfonate

• ChemBase编号: 183259
• 分子式: C15H18N3NaO6S2
• 平均质量: 423.43969
• 单一同位素质量: 423.05347159
• SMILES: S(=O)(=O)(SCC(=O)NCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)[O-].[Na+]
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CNC(=O)CSS(=O)(=O)[O-])c[nH]2.[Na+]
• InChI: InChI=1S/C15H19N3O6S2.Na/c1-24-11-2-3-13-12(6-11)10(7-17-13)4-5-16-14(19)8-18-15(20)9-25-26(21,22)23;/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,16,19)(H,18,20)(H,21,22,23);/q;+1/p-1
• InChIKey: FXRSBHWDKSYENQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium ({[({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]methyl}sulfanyl)sulfonate
• IUPAC传统名: sodium {[({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]methyl}sulfanylsulfonate

登记号

• PubChem SID: 164239169
• PubChem CID: 23664323

理论计算性质

• Acid pKa: -1.5642257
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.653027
• LogD (pH = 7.4): -2.653042
• Log P: -0.2766371
• 摩尔折射率: 96.099 cm^3
• 极化性: 39.208668 Å^3
• 极化表面积: 140.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Na+
• 分类: Derivatives & analogs of Natural Compounds