7-(cyclobutylmethyl)-2-(3,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 844201
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C19H28N4O/c1-14-11-20-15(2)17(21-14)23-10-8-19(13-23)7-4-9-22(18(19)24)12-16-5-3-6-16/h11,16H,3-10,12-13H2,1-2H3
• InChIKey: UIECFDXCNMKVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6796144
• LogD (pH = 7.4): 1.6801903
• Log P: 1.6801977
• 摩尔折射率: 94.8252 cm^3
• 极化性: 36.169346 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3