3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 469089
• 分子式: C22H36N6O2
• 平均质量: 416.56024
• 单一同位素质量: 416.28997442
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cn(nc1)CC=C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)CC
• InChI: InChI=1S/C22H36N6O2/c1-3-7-28-18-20(16-23-28)17-26-8-5-22(6-9-26)19-27(21(29)30-22)15-14-25-12-10-24(4-2)11-13-25/h3,16,18H,1,4-15,17,19H2,2H3
• InChIKey: NZNMFWKSHUQVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-allyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-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: 0
• LogD (pH = 5.5): -4.244334
• LogD (pH = 7.4): -0.7560901
• Log P: 0.9215599
• 摩尔折射率: 130.7511 cm^3
• 极化性: 46.176426 Å^3
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.9
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 8