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

• ChemBase编号: 331980
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Nc2c3c([nH]c2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-14(2)24-10-5-8-20(18(24)25)9-11-23(13-20)19(26)22-17-12-21-16-7-4-3-6-15(16)17/h3-4,6-7,12,14,21H,5,8-11,13H2,1-2H3,(H,22,26)
• InChIKey: QUVPHNGFBYHWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-1H-indol-3-yl-7-isopropyl-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: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.148816
• LogD (pH = 7.4): 2.1488063
• Log P: 2.1488168
• 摩尔折射率: 102.2579 cm^3
• 极化性: 39.713703 Å^3
• 极化表面积: 68.44 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: 2
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2