2-[(5-methylpyrazin-2-yl)methyl]-8-propyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 863317
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCC)Cc1ncc(nc1)C
• Canonical SMILES: CCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H28N4O/c1-3-8-21-9-4-6-18(13-21)7-5-17(23)22(14-18)12-16-11-19-15(2)10-20-16/h10-11H,3-9,12-14H2,1-2H3
• InChIKey: ORBRBCUVMJEKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-propyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-propyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-propyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.749372
• LogD (pH = 7.4): -1.3986487
• Log P: 0.61192095
• 摩尔折射率: 90.6369 cm^3
• 极化性: 35.514385 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4