1-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 663546
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1(nnnc1C)CC(=O)N1CC(CN(CC1)C1CCCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1nnnc1C)C1CCCC1
• InChI: InChI=1S/C14H24N6O2/c1-11-15-16-17-20(11)10-14(22)19-7-6-18(8-13(21)9-19)12-4-2-3-5-12/h12-13,21H,2-10H2,1H3
• InChIKey: NFEGWOMPTKQALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-cyclopentyl-4-[(5-methyl-1H-tetrazol-1-yl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.737253
• LogD (pH = 7.4): -1.9921712
• Log P: -0.8343442
• 摩尔折射率: 94.1013 cm^3
• 极化性: 31.2208 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.41
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3