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

• ChemBase编号: 644614
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1(nnnc1)CC(=O)N1CC(C2(CC1)CCN(CC2)C1CCOCC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H30N6O3/c25-13-15-11-23(17(26)12-24-14-19-20-21-24)8-5-18(15)3-6-22(7-4-18)16-1-9-27-10-2-16/h14-16,25H,1-13H2
• InChIKey: UPLCLXGAQFXQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(oxan-4-yl)-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-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [9-(tetrahydro-2H-pyran-4-yl)-3-(1H-tetrazol-1-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412907
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.1307006
• LogD (pH = 7.4): -3.549232
• Log P: -1.9173224
• 摩尔折射率: 113.7024 cm^3
• 极化性: 38.63544 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.57
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4