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

• ChemBase编号: 835825
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)C
• InChI: InChI=1S/C21H34N6O2/c1-3-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-5-8-22-18(2)23-19/h5,8H,3-4,6-7,9-17H2,1-2H3
• InChIKey: SRCVOQIMXUBIHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6293166
• LogD (pH = 7.4): -0.053263087
• Log P: 1.2207266
• 摩尔折射率: 115.0385 cm^3
• 极化性: 43.682457 Å^3
• 极化表面积: 65.04 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: 0
• Log P: 0.65
• LOG S: -1.68
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6