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

• ChemBase编号: 622321
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCCCCO)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCCCCCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN2O2/c22-19-7-5-18(6-8-19)16-24-17-21(15-20(24)26)9-12-23(13-10-21)11-3-1-2-4-14-25/h5-8,25H,1-4,9-17H2
• InChIKey: LXSWLXXAHLFTNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66833246
• LogD (pH = 7.4): 0.5556801
• Log P: 2.7350197
• 摩尔折射率: 106.9709 cm^3
• 极化性: 41.70658 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8