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

• ChemBase编号: 837100
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(cnc1C)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25ClN4O/c1-15-12-23-16(2)20(24-15)25-9-7-21(8-10-25)11-19(27)26(14-21)13-17-3-5-18(22)6-4-17/h3-6,12H,7-11,13-14H2,1-2H3
• InChIKey: MSVBEVWEFGFLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(3,6-dimethyl-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): 2.271041
• LogD (pH = 7.4): 2.2716277
• Log P: 2.271635
• 摩尔折射率: 107.6478 cm^3
• 极化性: 40.989925 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: 3.38
• LOG S: -4.89
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3