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

• ChemBase编号: 345594
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(C)cccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1ccccc1C
• InChI: InChI=1S/C23H30N4O/c1-18-6-3-4-7-20(18)14-26-11-5-9-23(16-26)10-8-22(28)27(17-23)15-21-13-24-19(2)12-25-21/h3-4,6-7,12-13H,5,8-11,14-17H2,1-2H3
• InChIKey: PJKKTKBWPXBFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-methylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3182275
• LogD (pH = 7.4): 0.17170711
• Log P: 1.9704851
• 摩尔折射率: 111.0181 cm^3
• 极化性: 43.194397 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: 2.15
• LOG S: -3.8
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4