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

• ChemBase编号: 755024
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C20H23ClN4O/c1-15-10-18(23-14-22-15)24-8-6-20(7-9-24)11-19(26)25(13-20)12-16-2-4-17(21)5-3-16/h2-5,10,14H,6-9,11-13H2,1H3
• InChIKey: ZJHDAVBROKAJJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0700157
• LogD (pH = 7.4): 2.6364548
• Log P: 2.6520994
• 摩尔折射率: 104.0344 cm^3
• 极化性: 39.22406 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3