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

• ChemBase编号: 731479
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H32N6O2/c1-2-22-9-11-23(12-10-22)13-14-25-16-19(27-18(25)26)3-7-24(8-4-19)15-17-20-5-6-21-17/h5-6H,2-4,7-16H2,1H3,(H,20,21)
• InChIKey: OLSVSYUBLNDNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.330103
• LogD (pH = 7.4): -1.4954602
• Log P: -0.28285357
• 摩尔折射率: 104.9668 cm^3
• 极化性: 40.90967 Å^3
• 极化表面积: 67.94 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: 0.13
• LOG S: -2.36
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6