1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 463009
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)Cc1nccnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C21H26N4O/c1-24-16-18(17-5-3-2-4-6-17)14-21(24)7-11-25(12-8-21)20(26)13-19-15-22-9-10-23-19/h2-6,9-10,15,18H,7-8,11-14,16H2,1H3
• InChIKey: DESBXDGLRBIOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-(pyrazin-2-yl)ethanone
• 别名: 1-methyl-3-phenyl-8-(2-pyrazinylacetyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3747208
• LogD (pH = 7.4): -1.2755023
• Log P: 1.0570582
• 摩尔折射率: 101.7437 cm^3
• 极化性: 39.586777 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3