1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 696058
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(C(=O)CCc2nccnc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1nccnc1)C
• InChI: InChI=1S/C25H34N4O/c1-20(2)22-6-4-21(5-7-22)17-28-14-3-10-25(18-28)11-15-29(19-25)24(30)9-8-23-16-26-12-13-27-23/h4-7,12-13,16,20H,3,8-11,14-15,17-19H2,1-2H3
• InChIKey: QSOPSUBRLFQWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 7-(4-isopropylbenzyl)-2-[3-(2-pyrazinyl)propanoyl]-2,7-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): -0.5026183
• LogD (pH = 7.4): 1.1295379
• Log P: 2.651808
• 摩尔折射率: 120.4296 cm^3
• 极化性: 46.959335 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5