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

• ChemBase编号: 693768
• 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(c1nccnc1C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1nccnc1C
• InChI: InChI=1S/C20H23ClN4O/c1-15-19(23-9-8-22-15)24-10-6-20(7-11-24)12-18(26)25(14-20)13-16-2-4-17(21)5-3-16/h2-5,8-9H,6-7,10-14H2,1H3
• InChIKey: RZIAHZFABUPTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(3-methylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(3-methylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(3-methyl-2-pyrazinyl)-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): 2.140079
• LogD (pH = 7.4): 2.1402626
• Log P: 2.140265
• 摩尔折射率: 103.0563 cm^3
• 极化性: 39.226933 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: 2.92
• LOG S: -4.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3