N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 399785
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C19H27N5O2/c1-24-12-19(5-7-20-8-6-19)10-16(24)18(25)21-11-17-22-14-4-3-13(26-2)9-15(14)23-17/h3-4,9,16,20H,5-8,10-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HOHLZPGUCKLOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.44417
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.680314
• LogD (pH = 7.4): -3.2923896
• Log P: 0.025097491
• 摩尔折射率: 99.4911 cm^3
• 极化性: 40.21959 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4