2-[(4-chlorophenyl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 586267
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nnc(o1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-14-21-22-17(26-14)12-23-8-6-19(7-9-23)10-18(25)24(13-19)11-15-2-4-16(20)5-3-15/h2-5H,6-13H2,1H3
• InChIKey: YCXQHKNHEUEHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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): -0.6897729
• LogD (pH = 7.4): 0.7026203
• Log P: 0.860806
• 摩尔折射率: 101.2725 cm^3
• 极化性: 38.38203 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.84
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4