1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 503880
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(C(=O)Cc2ccncc2)CC(C2(CC1)CCN(Cc1c(nc[nH]1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]cnc1C)C(=O)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O2/c1-17-20(25-16-24-17)14-26-9-4-22(5-10-26)6-11-27(13-19(22)15-28)21(29)12-18-2-7-23-8-3-18/h2-3,7-8,16,19,28H,4-6,9-15H2,1H3,(H,24,25)
• InChIKey: IZYJJJCFQWBEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-[(5-methyl-3H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-4-yl)ethanone
• 别名: [9-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(pyridin-4-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.03701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0448313
• LogD (pH = 7.4): -1.5906059
• Log P: -0.6585074
• 摩尔折射率: 112.8528 cm^3
• 极化性: 43.43901 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: -0.74
• LOG S: -1.48
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5