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

• ChemBase编号: 606919
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: n1nn(cn1)CCC(=O)N1CC(C2(CC1)CCN(Cc1nc[nH]c1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c[nH]cn1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C18H28N8O2/c27-12-15-10-25(17(28)1-5-26-14-21-22-23-26)8-4-18(15)2-6-24(7-3-18)11-16-9-19-13-20-16/h9,13-15,27H,1-8,10-12H2,(H,19,20)
• InChIKey: OEENZZKIIQUFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {9-(1H-imidazol-4-ylmethyl)-3-[3-(1H-tetrazol-1-yl)propanoyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.907295
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.606411
• LogD (pH = 7.4): -2.7788296
• Log P: -1.9540207
• 摩尔折射率: 116.9715 cm^3
• 极化性: 39.54878 Å^3
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.7
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 6