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

• ChemBase编号: 833490
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCCC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C18H29N5O2/c1-2-8-20-17(25)22-10-6-18(7-11-22)5-3-16(24)23(13-18)9-4-15-12-19-14-21-15/h12,14H,2-11,13H2,1H3,(H,19,21)(H,20,25)
• InChIKey: YBMADGLJUMZMSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.48
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.87

JChem

• 摩尔折射率: 96.012 cm^3
• 极化性: 36.884872 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.099743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7934652
• LogD (pH = 7.4): -0.056450117
• Log P: -0.0044442513