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

• ChemBase编号: 648447
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1nc3c([nH]1)cccc3)CCN(CC2)C
• InChI: InChI=1S/C22H33N5O/c1-3-12-27-16-22(9-13-26(2)14-10-22)15-19(27)21(28)23-11-8-20-24-17-6-4-5-7-18(17)25-20/h4-7,19H,3,8-16H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: FVTBYQGNJDODAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.813047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.788656
• LogD (pH = 7.4): -2.0250213
• Log P: 1.789209
• 摩尔折射率: 112.2946 cm^3
• 极化性: 45.094326 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6