7-methyl-2-[2-(3-oxopiperazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 628890
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN2CC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C15H24N4O3/c1-17-6-2-3-15(14(17)22)4-7-19(11-15)13(21)10-18-8-5-16-12(20)9-18/h2-11H2,1H3,(H,16,20)
• InChIKey: LYWQFMXBLAGCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(3-oxopiperazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(3-oxopiperazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(3-oxopiperazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.952104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1277168
• LogD (pH = 7.4): -2.0179331
• Log P: -2.016337
• 摩尔折射率: 81.1357 cm^3
• 极化性: 31.386995 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.38
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2