6-[(5-acetamidothiophen-2-yl)methyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 327932
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1sc(NC(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H31N5O2S/c1-17(31)27-23-8-7-18(33-23)16-30-13-10-25(11-14-30)15-19(25)24(32)26-12-9-22-28-20-5-3-4-6-21(20)29(22)2/h3-8,19H,9-16H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: DHCMSFZFYYMPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-acetamidothiophen-2-yl)methyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-acetamidothiophen-2-yl)methyl]-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[5-(acetylamino)-2-thienyl]methyl}-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.176175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42199364
• LogD (pH = 7.4): 1.5245391
• Log P: 2.3890014
• 摩尔折射率: 130.282 cm^3
• 极化性: 51.06957 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -5.05
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7