3-methyl-7-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 365482
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C1(=O)N(CC2(O1)CN(C1CCN(c3nc(nc(c3)C)CCC)CC1)CC2)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H31N5O2/c1-4-5-17-21-15(2)12-18(22-17)24-9-6-16(7-10-24)25-11-8-20(14-25)13-23(3)19(26)27-20/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: UBBIOSHWFVZQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2553818
• LogD (pH = 7.4): 0.54390943
• Log P: 2.2007225
• 摩尔折射率: 105.7604 cm^3
• 极化性: 40.238426 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4