8-(6-hydroxyhexyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 782313
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC2)CCCCCCO)C
• Canonical SMILES: OCCCCCCN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22-20(25)19(18-9-5-4-6-10-18)17-21(22)11-14-23(15-12-21)13-7-2-3-8-16-24/h4-6,9-10,19,24H,2-3,7-8,11-17H2,1H3
• InChIKey: KNHHNAUHHSYDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-hydroxyhexyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-hydroxyhexyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(6-hydroxyhexyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-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): -1.3219075
• LogD (pH = 7.4): 0.0072049815
• Log P: 2.0477896
• 摩尔折射率: 102.1691 cm^3
• 极化性: 39.851704 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7