5-[(1,4-dithiepan-6-yl)amino]-4-methylpentane-1,4-diol

• ChemBase编号: 318777
• 分子式: C11H23NO2S2
• 平均质量: 265.43582
• 单一同位素质量: 265.11702098
• SMILES: S1CC(NCC(O)(CCCO)C)CSCC1
• Canonical SMILES: OCCCC(CNC1CSCCSC1)(O)C
• InChI: InChI=1S/C11H23NO2S2/c1-11(14,3-2-4-13)9-12-10-7-15-5-6-16-8-10/h10,12-14H,2-9H2,1H3
• InChIKey: NAYRSVHJRKMYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,4-dithiepan-6-yl)amino]-4-methylpentane-1,4-diol
• IUPAC传统名: 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol
• 别名: 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol

理论计算性质

JChem

• Acid pKa: 14.671416
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8836362
• LogD (pH = 7.4): -1.8389922
• Log P: 0.2981932
• 摩尔折射率: 73.4558 cm^3
• 极化性: 29.152956 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.39
• LOG S: -0.46
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6