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

• ChemBase编号: 458923
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)Cn2cncc2)CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)C(=O)Cn1cncc1
• InChI: InChI=1S/C21H29N5O2/c27-16-19-14-26(20(28)15-25-12-8-23-17-25)11-5-21(19)3-9-24(10-4-21)13-18-1-6-22-7-2-18/h1-2,6-8,12,17,19,27H,3-5,9-11,13-16H2
• InChIKey: XMWWYDYZFJUIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.142529
• LogD (pH = 7.4): -1.930395
• Log P: -0.64596766
• 摩尔折射率: 108.0575 cm^3
• 极化性: 41.67518 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.82
• LOG S: -1.31
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5