3-hexyl-8-[2-(4-methylpiperazin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 687094
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(N1CCN(CC1)C)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H38N4O3/c1-4-5-6-7-10-25-17-21(28-20(25)27)8-11-24(12-9-21)19(26)18(2)23-15-13-22(3)14-16-23/h18H,4-17H2,1-3H3
• InChIKey: UREPBDHGFUDGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[2-(4-methylpiperazin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[2-(4-methylpiperazin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[2-(4-methylpiperazin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64763445
• LogD (pH = 7.4): 1.0661575
• Log P: 1.5627178
• 摩尔折射率: 110.5744 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.32
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7