1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 635746
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1nn(cn1)CCCC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)CCCn1cnnn1
• InChI: InChI=1S/C15H26N6O/c22-15(7-3-10-21-13-16-17-18-21)20-9-4-8-19(11-12-20)14-5-1-2-6-14/h13-14H,1-12H2
• InChIKey: JDPFABDYONTFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1-cyclopentyl-4-[4-(1H-tetrazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9699726
• LogD (pH = 7.4): -1.4040756
• Log P: 0.25855964
• 摩尔折射率: 98.0179 cm^3
• 极化性: 32.475426 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.22
• LOG S: -2.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5