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

• ChemBase编号: 790877
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(C(=O)NCCc2c3c(ccc2)cccc3)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1cccc3c1cccc3)CCNCC2
• InChI: InChI=1S/C22H29N3O/c1-25-16-22(10-13-23-14-11-22)15-20(25)21(26)24-12-9-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,20,23H,9-16H2,1H3,(H,24,26)
• InChIKey: ZYWDCWJYZOILCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.90132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.677004
• LogD (pH = 7.4): -1.4323685
• Log P: 2.3082805
• 摩尔折射率: 105.9956 cm^3
• 极化性: 42.804382 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.84
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4