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

• ChemBase编号: 705033
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CO)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CO
• InChI: InChI=1S/C18H32N4O4/c1-2-19-10-12-20(13-11-19)6-3-7-22-15-18(26-17(22)25)4-8-21(9-5-18)16(24)14-23/h23H,2-15H2,1H3
• InChIKey: MTAXGPXDXSHUAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4595394
• LogD (pH = 7.4): -2.7313726
• Log P: -1.4924171
• 摩尔折射率: 98.9112 cm^3
• 极化性: 38.52664 Å^3
• 极化表面积: 76.56 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: 1
• Log P: -0.6
• LOG S: -2.68
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6