8-methyl-2-propyl-N-[3-(pyridin-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 582383
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(C(=O)NCCCc2ccncc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCCc1ccncc1)CCN(CC2)C
• InChI: InChI=1S/C21H34N4O/c1-3-13-25-17-21(8-14-24(2)15-9-21)16-19(25)20(26)23-10-4-5-18-6-11-22-12-7-18/h6-7,11-12,19H,3-5,8-10,13-17H2,1-2H3,(H,23,26)
• InChIKey: IJHABZXIDCDYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-[3-(pyridin-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-[3-(pyridin-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-[3-(4-pyridinyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.653965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.811603
• LogD (pH = 7.4): -2.098331
• Log P: 1.8080783
• 摩尔折射率: 106.5568 cm^3
• 极化性: 41.705162 Å^3
• 极化表面积: 48.47 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: 1.61
• LOG S: -1.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7