8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 461601
• 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)CN(C(=O)NCCC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C18H29N5O2/c1-2-8-20-17(25)23-9-3-6-18(13-23)7-4-16(24)22(12-18)10-5-15-11-19-14-21-15/h11,14H,2-10,12-13H2,1H3,(H,19,21)(H,20,25)
• InChIKey: IDSVNXSEVPDHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.09912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63755846
• LogD (pH = 7.4): 0.09945733
• Log P: 0.15146321
• 摩尔折射率: 95.858 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.59
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5