[3-(1H-imidazol-2-ylmethyl)-9-[(3-methylpyrazin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 568880
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(CC(C2(CC1)CCN(Cc1nccnc1C)CC2)CO)Cc1ncc[nH]1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1nccnc1C)Cc1[nH]ccn1
• InChI: InChI=1S/C20H30N6O/c1-16-18(22-6-5-21-16)13-25-9-2-20(3-10-25)4-11-26(12-17(20)15-27)14-19-23-7-8-24-19/h5-8,17,27H,2-4,9-15H2,1H3,(H,23,24)
• InChIKey: LVGJQZVRTJJSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-2-ylmethyl)-9-[(3-methylpyrazin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(1H-imidazol-2-ylmethyl)-9-[(3-methylpyrazin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {3-(1H-imidazol-2-ylmethyl)-9-[(3-methylpyrazin-2-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.617804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2728944
• LogD (pH = 7.4): -2.0251503
• Log P: -0.9783037
• 摩尔折射率: 105.2427 cm^3
• 极化性: 41.019222 Å^3
• 极化表面积: 81.17 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: 6
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.41
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5