N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 844043
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCSc1nccn1C
• InChI: InChI=1S/C15H25N5OS/c1-20-8-6-18-14(20)22-9-7-17-13(21)12-10-15(11-19-12)2-4-16-5-3-15/h6,8,12,16,19H,2-5,7,9-11H2,1H3,(H,17,21)
• InChIKey: UMFYPTGRQIKDPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.36914
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.7360935
• LogD (pH = 7.4): -5.2718463
• Log P: -0.11766988
• 摩尔折射率: 89.259 cm^3
• 极化性: 35.03616 Å^3
• 极化表面积: 70.98 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: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.7
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5