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

• ChemBase编号: 640228
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCOC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: COCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-10-21-16(11-20-15)12-23-14-19(7-4-17(23)24)6-3-8-22(13-19)18(25)5-9-26-2/h10-11H,3-9,12-14H2,1-2H3
• InChIKey: IHLHGTJZTKYJBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9776393
• LogD (pH = 7.4): -0.97762406
• Log P: -0.9776239
• 摩尔折射率: 96.7883 cm^3
• 极化性: 37.765244 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.87
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5