1-[9-(cyclohexylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase编号: 858471
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(C2(CC1)CCN(CC1CCCCC1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC1CCCCC1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C22H36N4O2/c27-16-19-15-26(21(28)12-20-13-23-17-24-20)11-8-22(19)6-9-25(10-7-22)14-18-4-2-1-3-5-18/h13,17-19,27H,1-12,14-16H2,(H,23,24)
• InChIKey: QUHSYRXMYQWBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(cyclohexylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[9-(cyclohexylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(1H-imidazol-4-yl)ethanone
• 别名: [9-(cyclohexylmethyl)-3-(1H-imidazol-4-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.997144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7693102
• LogD (pH = 7.4): -0.68171006
• Log P: 1.2834542
• 摩尔折射率: 111.3011 cm^3
• 极化性: 43.29973 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.27
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5