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

• ChemBase编号: 504007
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CN2CCCC2)CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)C(=O)CN1CCCC1
• InChI: InChI=1S/C20H33N5O2/c26-16-17-13-25(19(27)15-23-8-1-2-9-23)12-5-20(17)3-10-24(11-4-20)14-18-21-6-7-22-18/h6-7,17,26H,1-5,8-16H2,(H,21,22)
• InChIKey: GOIFXTHDWBKRDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7248216
• LogD (pH = 7.4): -2.1945667
• Log P: -0.9560837
• 摩尔折射率: 106.1158 cm^3
• 极化性: 41.148254 Å^3
• 极化表面积: 75.7 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: -0.23
• LOG S: -3.05
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5