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

• ChemBase编号: 571955
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H34N6O2/c1-2-23-12-14-24(15-13-23)8-3-9-26-17-20(28-19(26)27)4-10-25(11-5-20)16-18-21-6-7-22-18/h6-7H,2-5,8-17H2,1H3,(H,21,22)
• InChIKey: DIMHPZYHPWYFPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.368351
• LogD (pH = 7.4): -1.558397
• Log P: -0.22289382
• 摩尔折射率: 109.8322 cm^3
• 极化性: 42.74849 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.65
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7