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

• ChemBase编号: 521252
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: n1(nnnc1)CC(=O)N1CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C17H26N8O2/c26-12-14-9-24(16(27)11-25-13-20-21-22-25)8-3-17(14)1-6-23(7-2-17)10-15-18-4-5-19-15/h4-5,13-14,26H,1-3,6-12H2,(H,18,19)
• InChIKey: QICABQMZPUTFAS-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-(1H-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [9-(1H-imidazol-2-ylmethyl)-3-(1H-tetrazol-1-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.617799
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.538676
• LogD (pH = 7.4): -2.767779
• Log P: -2.199339
• 摩尔折射率: 112.1213 cm^3
• 极化性: 37.718655 Å^3
• 极化表面积: 116.06 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: 7
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.89
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 5