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

• ChemBase编号: 371530
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C(C(=O)NCCCn2cncc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCCn1cncc1)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-3-9-24-15-19(5-11-22(2)12-6-19)14-17(24)18(25)21-7-4-10-23-13-8-20-16-23/h8,13,16-17H,3-7,9-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: LGJPWTXYTMMCAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.711641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.5008826
• LogD (pH = 7.4): -3.4383967
• Log P: 0.53493434
• 摩尔折射率: 101.551 cm^3
• 极化性: 39.41072 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.23
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7