2-[(4-chlorophenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 603346
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)OC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-27-18-10-17(22-14-23-18)24-8-6-20(7-9-24)11-19(26)25(13-20)12-15-2-4-16(21)5-3-15/h2-5,10,14H,6-9,11-13H2,1H3
• InChIKey: TWPJUGLKWHFVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(6-methoxy-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.887102
• LogD (pH = 7.4): 2.9565525
• Log P: 2.9575155
• 摩尔折射率: 106.2196 cm^3
• 极化性: 39.99893 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4