7-methyl-2-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 766342
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H28N6O2/c1-22-8-2-4-19(17(22)27)5-9-25(15-19)16(26)14-23-10-12-24(13-11-23)18-20-6-3-7-21-18/h3,6-7H,2,4-5,8-15H2,1H3
• InChIKey: DVVORZDODSBPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.93323624
• LogD (pH = 7.4): -0.26667225
• Log P: -0.24601321
• 摩尔折射率: 103.4601 cm^3
• 极化性: 39.090237 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3