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

• ChemBase编号: 422520
• 分子式: C21H35N7O2
• 平均质量: 417.5483
• 单一同位素质量: 417.2852234
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ccn1)NC)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1nccc(n1)NC
• InChI: InChI=1S/C21H35N7O2/c1-3-25-13-15-26(16-14-25)9-4-10-28-17-21(30-20(28)29)6-11-27(12-7-21)19-23-8-5-18(22-2)24-19/h5,8H,3-4,6-7,9-17H2,1-2H3,(H,22,23,24)
• InChIKey: MBDLAVGNVSRTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[4-(methylamino)pyrimidin-2-yl]-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): -3.3839922
• LogD (pH = 7.4): -0.58650434
• Log P: 0.81156814
• 摩尔折射率: 120.5539 cm^3
• 极化性: 44.90592 Å^3
• 极化表面积: 77.07 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: 2.42
• LOG S: -3.3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 7