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

• ChemBase编号: 541272
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: N1(C(=O)Cn2nc(cc2)C)CC(C2(CC1)CCN(Cc1nc[nH]c1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c[nH]cn1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C20H30N6O2/c1-16-2-6-26(23-16)13-19(28)25-9-5-20(17(11-25)14-27)3-7-24(8-4-20)12-18-10-21-15-22-18/h2,6,10,15,17,27H,3-5,7-9,11-14H2,1H3,(H,21,22)
• InChIKey: QMULGKAMZMIJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: {9-(1H-imidazol-4-ylmethyl)-3-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.907295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6645448
• LogD (pH = 7.4): -1.836089
• Log P: -1.0112692
• 摩尔折射率: 118.2904 cm^3
• 极化性: 41.160114 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.58
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5