8-methyl-2-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 728135
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-23-10-7-21(8-11-23)13-19(26)25(16-21)15-20(27)24-12-9-22-18(14-24)17-5-3-2-4-6-17/h2-6,18,22H,7-16H2,1H3
• InChIKey: HEBXREPHQYPXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-methyl-2-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-methyl-2-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.446632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8606777
• LogD (pH = 7.4): -1.7351102
• Log P: -0.0031512016
• 摩尔折射率: 105.2876 cm^3
• 极化性: 41.232174 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3