(2-{3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)urea

• ChemBase编号: 387784
• 分子式: C18H32N6O4
• 平均质量: 396.48448
• 单一同位素质量: 396.24850353
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CNC(=O)N)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H32N6O4/c1-2-21-7-9-22(10-8-21)11-12-24-14-18(28-17(24)27)3-5-23(6-4-18)15(25)13-20-16(19)26/h2-14H2,1H3,(H3,19,20,26)
• InChIKey: BDORAWSLJWGGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethylurea
• 别名: N-(2-{3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}-2-oxoethyl)urea

理论计算性质

JChem

• Acid pKa: 14.669912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.042872
• LogD (pH = 7.4): -3.2900162
• Log P: -2.1739576
• 摩尔折射率: 103.8238 cm^3
• 极化性: 40.294296 Å^3
• 极化表面积: 111.45 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: 6
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.27
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 6