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

• ChemBase编号: 405725
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CCn1c(CCNC(=O)C2CC3(CN2C)CCNCC3)nc2c1cccc2
• InChI: InChI=1S/C21H31N5O/c1-3-26-17-7-5-4-6-16(17)24-19(26)8-11-23-20(27)18-14-21(15-25(18)2)9-12-22-13-10-21/h4-7,18,22H,3,8-15H2,1-2H3,(H,23,27)
• InChIKey: LJYLYCDJYLNKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.712126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8949904
• LogD (pH = 7.4): -2.5294662
• Log P: 1.2070639
• 摩尔折射率: 107.3726 cm^3
• 极化性: 43.166515 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5