N-tert-butyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 850008
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)NC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)NC(C)(C)C
• InChI: InChI=1S/C19H31N5O2/c1-18(2,3)22-17(26)23-10-7-19(8-11-23)6-4-16(25)24(13-19)9-5-15-12-20-14-21-15/h12,14H,4-11,13H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: YQAYASRCLJQCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-tert-butyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(tert-butyl)-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6188359
• LogD (pH = 7.4): 0.11817918
• Log P: 0.17018504
• 摩尔折射率: 100.545 cm^3
• 极化性: 38.72109 Å^3
• 极化表面积: 81.33 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: 1.04
• LOG S: -2.72
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4