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

• ChemBase编号: 666902
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(C(=O)Cc2cnccc2)CC(C2(CC1)CCN(Cc1nc(c[nH]1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]cc(n1)C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H31N5O2/c1-17-12-24-20(25-17)15-26-8-4-22(5-9-26)6-10-27(14-19(22)16-28)21(29)11-18-3-2-7-23-13-18/h2-3,7,12-13,19,28H,4-6,8-11,14-16H2,1H3,(H,24,25)
• InChIKey: MGOKTIGEHBEALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9534028
• LogD (pH = 7.4): -1.0450557
• Log P: -0.5053421
• 摩尔折射率: 112.3023 cm^3
• 极化性: 43.439888 Å^3
• 极化表面积: 85.35 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: -0.24
• LOG S: -1.9
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5