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

• ChemBase编号: 749118
• 分子式: C20H33N7O2
• 平均质量: 403.52172
• 单一同位素质量: 403.26957333
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ccn1)N)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C20H33N7O2/c1-2-24-12-14-25(15-13-24)8-3-9-27-16-20(29-19(27)28)5-10-26(11-6-20)18-22-7-4-17(21)23-18/h4,7H,2-3,5-6,8-16H2,1H3,(H2,21,22,23)
• InChIKey: SLRHDUCFXPRPKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.721198
• LogD (pH = 7.4): -0.9170317
• Log P: 0.5098641
• 摩尔折射率: 115.0605 cm^3
• 极化性: 43.069317 Å^3
• 极化表面积: 91.06 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: 1.63
• LOG S: -2.53
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6