3-(pentan-2-yl)-8-[(2-propylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 317386
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)CCC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)CCC)C
• InChI: InChI=1S/C20H32N4O2/c1-4-6-16(3)24-15-20(26-19(24)25)8-10-23(11-9-20)14-17-12-21-18(7-5-2)22-13-17/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: NZGFUOIJDPUXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[(2-propylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[(2-propylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(2-propylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83016616
• LogD (pH = 7.4): 2.4671192
• Log P: 2.8158152
• 摩尔折射率: 102.6762 cm^3
• 极化性: 39.894672 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7