3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 363601
• 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)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)C)C
• InChI: InChI=1S/C21H34N6O2/c1-17-22-9-5-19(23-17)26-13-7-21(8-14-26)16-27(20(28)29-21)11-4-10-25-12-6-18(15-25)24(2)3/h5,9,18H,4,6-8,10-16H2,1-3H3
• InChIKey: NXJOUXVZVAMNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-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): -3.550812
• LogD (pH = 7.4): -1.2346451
• Log P: 1.0047084
• 摩尔折射率: 114.8255 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: 0.69
• LOG S: -1.72
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6