8-(2-aminoacetyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 777576
• 分子式: C17H31N5O3
• 平均质量: 353.45974
• 单一同位素质量: 353.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)CN
• InChI: InChI=1S/C17H31N5O3/c1-2-19-7-9-20(10-8-19)11-12-22-14-17(25-16(22)24)3-5-21(6-4-17)15(23)13-18/h2-14,18H2,1H3
• InChIKey: VAABLBMCNFMRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-aminoacetyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-aminoacetyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-glycyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.0161004
• LogD (pH = 7.4): -3.579162
• Log P: -1.6592586
• 摩尔折射率: 95.7033 cm^3
• 极化性: 37.571793 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.44
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 5