{9-[(2-ethylpyrimidin-5-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 860631
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: N1(CC(C2(CC1)CCN(Cc1cnc(nc1)CC)CC2)CO)Cc1ncc[nH]1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnc(nc1)CC)Cc1ncc[nH]1
• InChI: InChI=1S/C21H32N6O/c1-2-19-24-11-17(12-25-19)13-26-8-3-21(4-9-26)5-10-27(14-18(21)16-28)15-20-22-6-7-23-20/h6-7,11-12,18,28H,2-5,8-10,13-16H2,1H3,(H,22,23)
• InChIKey: OQNZOLHSQXUPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(2-ethylpyrimidin-5-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(2-ethylpyrimidin-5-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(2-ethylpyrimidin-5-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.617821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.107726
• LogD (pH = 7.4): -0.80516833
• Log P: 0.5945949
• 摩尔折射率: 111.4028 cm^3
• 极化性: 42.86243 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -1.77
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6