9-[(2-ethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 360976
• 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)CCN(Cc1c(CC)cccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C24H32N4O/c1-3-20-6-4-5-7-21(20)16-27-12-10-24(11-13-27)9-8-23(29)28(18-24)17-22-15-25-19(2)14-26-22/h4-7,14-15H,3,8-13,16-18H2,1-2H3
• InChIKey: AGQGRFSYXHSTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-ethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-ethylbenzyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-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): -1.0999988
• LogD (pH = 7.4): 0.2560028
• Log P: 2.2591462
• 摩尔折射率: 115.7731 cm^3
• 极化性: 45.0374 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: 2.55
• LOG S: -4.24
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5