N-ethyl-2-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 765980
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)C1N(CC2(C1)CCNCC2)C)CC
• Canonical SMILES: CCN(C(=O)C1CC2(CN1C)CCNCC2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H33N5O/c1-4-27(13-8-19-24-17-7-5-6-16(2)20(17)25-19)21(28)18-14-22(15-26(18)3)9-11-23-12-10-22/h5-7,18,23H,4,8-15H2,1-3H3,(H,24,25)
• InChIKey: XAUIHKLIWCHZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-ethyl-2-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.319372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7362356
• LogD (pH = 7.4): -2.2259712
• Log P: 1.6175622
• 摩尔折射率: 112.4138 cm^3
• 极化性: 45.01481 Å^3
• 极化表面积: 64.26 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: 1.91
• LOG S: -3.63
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5