N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 326285
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)C1NCC2(C1)CCNCC2)CCO
• Canonical SMILES: OCCN(C(=O)C1NCC2(C1)CCNCC2)Cc1nccn1C
• InChI: InChI=1S/C16H27N5O2/c1-20-7-6-18-14(20)11-21(8-9-22)15(23)13-10-16(12-19-13)2-4-17-5-3-16/h6-7,13,17,19,22H,2-5,8-12H2,1H3
• InChIKey: SMYKSRGRQBTMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573322
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -8.632693
• LogD (pH = 7.4): -6.8390145
• Log P: -1.6409589
• 摩尔折射率: 87.8632 cm^3
• 极化性: 34.43929 Å^3
• 极化表面积: 82.42 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: 5
• 质子供体: 3
• Log P: -1.11
• LOG S: -1.91
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5