N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 743344
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C19H27N5O/c1-13-3-4-14-15(9-13)23-17(22-14)11-24(2)18(25)16-10-19(12-21-16)5-7-20-8-6-19/h3-4,9,16,20-21H,5-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: PIOXNTCRESOLDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.762366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.9714713
• LogD (pH = 7.4): -4.4421086
• Log P: 0.563057
• 摩尔折射率: 97.6711 cm^3
• 极化性: 39.47741 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.49
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3