8-methyl-N-(2-phenoxyethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 672045
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(C(=O)NCCOc2ccccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCOc1ccccc1)CCN(CC2)C
• InChI: InChI=1S/C21H33N3O2/c1-3-12-24-17-21(9-13-23(2)14-10-21)16-19(24)20(25)22-11-15-26-18-7-5-4-6-8-18/h4-8,19H,3,9-17H2,1-2H3,(H,22,25)
• InChIKey: UYPLEHAYDFKBNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.622808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2058754
• LogD (pH = 7.4): -1.5742657
• Log P: 2.2120974
• 摩尔折射率: 105.2973 cm^3
• 极化性: 41.43773 Å^3
• 极化表面积: 44.81 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: 2.4
• LOG S: -3.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7