4-[6-(propan-2-yl)-1H-indole-2-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 358129
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cc(cc2)C(C)C)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H27N3O3/c1-14(2)15-3-4-16-10-18(22-17(16)9-15)19(24)23-6-8-26-20(12-23)11-21-5-7-25-13-20/h3-4,9-10,14,21-22H,5-8,11-13H2,1-2H3
• InChIKey: IFTJXOGXLOMAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(propan-2-yl)-1H-indole-2-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(6-isopropyl-1H-indole-2-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(6-isopropyl-1H-indol-2-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 12.478965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3076578
• LogD (pH = 7.4): 0.18346146
• Log P: 1.717142
• 摩尔折射率: 100.5178 cm^3
• 极化性: 39.999203 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.25
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 2