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

• ChemBase编号: 550478
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(C(=O)NCCc2nccnc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1cnccn1)CCN(CC2)C
• InChI: InChI=1S/C19H31N5O/c1-3-10-24-15-19(5-11-23(2)12-6-19)13-17(24)18(25)22-7-4-16-14-20-8-9-21-16/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: FESVBQYTOHKRLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.16
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -6.2807336
• LogD (pH = 7.4): -3.662627
• Log P: 0.1756606
• 摩尔折射率: 99.2211 cm^3
• 极化性: 38.960873 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.335824
• 质子受体: 5