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

• ChemBase编号: 315829
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(CCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)6-10-23-9-4-7-20(14-23)8-5-19(25)24(15-20)13-18-12-21-17(3)11-22-18/h11-12,16H,4-10,13-15H2,1-3H3
• InChIKey: BABQATOKGBUYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylbutyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylbutyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methylbutyl)-2-[(5-methyl-2-pyrazinyl)methyl]-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): -2.092697
• LogD (pH = 7.4): -1.0175105
• Log P: 1.3435087
• 摩尔折射率: 99.7865 cm^3
• 极化性: 39.198494 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5