N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 385800
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NC1CC2(OCC1)CCOCC2)C
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H26N2O3S/c1-22-13-18(16-4-2-3-5-17(16)22)26-14-19(23)21-15-6-9-25-20(12-15)7-10-24-11-8-20/h2-5,13,15H,6-12,14H2,1H3,(H,21,23)
• InChIKey: OMJIXYNCDNFXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.518825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3534248
• LogD (pH = 7.4): 1.3534248
• Log P: 1.3534248
• 摩尔折射率: 104.5918 cm^3
• 极化性: 41.733673 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.22
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4