2-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 516765
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(c(c2c1cccc2)CN1CC2(OCC1)CNCCOC2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H28N4O3/c1-15-17(16-4-2-3-5-18(16)24(15)11-19(21)25)10-23-7-9-27-20(13-23)12-22-6-8-26-14-20/h2-5,22H,6-14H2,1H3,(H2,21,25)
• InChIKey: IJDSTEANRSVHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-2-methylindol-1-yl)acetamide
• 别名: 2-[3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.038485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9510427
• LogD (pH = 7.4): -1.5445248
• Log P: 0.2898141
• 摩尔折射率: 104.0736 cm^3
• 极化性: 41.73245 Å^3
• 极化表面积: 81.75 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.78
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4