N-(1H-indol-3-yl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 639114
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Nc2c3c([nH]c2)cccc3)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-27-12-11-23-9-4-7-20(18(23)25)8-10-24(14-20)19(26)22-17-13-21-16-6-3-2-5-15(16)17/h2-3,5-6,13,21H,4,7-12,14H2,1H3,(H,22,26)
• InChIKey: QJLBAFPNBXJXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-1H-indol-3-yl-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.993247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.328458
• LogD (pH = 7.4): 1.3284478
• Log P: 1.3284583
• 摩尔折射率: 104.134 cm^3
• 极化性: 40.406494 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 0.91
• LOG S: -2.68
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4