8-[(3,4-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 829831
• 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(Cc1cc(c(cc1)C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C24H32N4O/c1-18-5-6-21(11-19(18)2)14-27-10-4-8-24(16-27)9-7-23(29)28(17-24)15-22-13-25-20(3)12-26-22/h5-6,11-13H,4,7-10,14-17H2,1-3H3
• InChIKey: KZXBNXRQESEVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3,4-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,4-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): -0.72745013
• LogD (pH = 7.4): 0.85603297
• Log P: 2.4839065
• 摩尔折射率: 116.0593 cm^3
• 极化性: 44.95946 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