8-[(2,6-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 590334
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cccc1C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1c(C)cccc1C
• InChI: InChI=1S/C24H32N4O/c1-18-6-4-7-19(2)22(18)15-27-11-5-9-24(16-27)10-8-23(29)28(17-24)14-21-13-25-20(3)12-26-21/h4,6-7,12-13H,5,8-11,14-17H2,1-3H3
• InChIKey: WIUMBHHUEYKKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,6-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,6-dimethylbenzyl)-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): -0.88303494
• LogD (pH = 7.4): 0.45336625
• Log P: 2.4839065
• 摩尔折射率: 116.0593 cm^3
• 极化性: 44.96004 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: 2.61
• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4