N-(1-ethyl-2-methyl-1H-indol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 452293
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CCC3(OC(=O)NC3)CCC1)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C20H26N4O3/c1-3-24-14(2)11-15-12-16(5-6-17(15)24)22-18(25)23-9-4-7-20(8-10-23)13-21-19(26)27-20/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: DDFFVMGCACCUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(1-ethyl-2-methylindol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770354
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.122492
• LogD (pH = 7.4): 2.1224904
• Log P: 2.122492
• 摩尔折射率: 104.287 cm^3
• 极化性: 40.24303 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.14
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2