8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 790259
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)N(C)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H29N5O3/c1-25(2)20-23-14-18(15-24-20)16-26-10-8-22(9-11-26)17-27(21(28)30-22)12-13-29-19-6-4-3-5-7-19/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: NWPNOWUGUUTMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)-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): 0.039172914
• LogD (pH = 7.4): 1.68343
• Log P: 2.0472472
• 摩尔折射率: 115.4583 cm^3
• 极化性: 44.02641 Å^3
• 极化表面积: 71.03 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: 0
• Log P: 2.76
• LOG S: -3.55
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7