2-(azocan-1-yl)-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 765457
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)CN2CCCCCCC2)CC1
• Canonical SMILES: O=C(CN1CCCCCCC1)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H31N5O/c24-18(14-22-7-4-2-1-3-5-8-22)20-10-16-6-9-23(12-16)13-17-11-19-15-21-17/h11,15-16H,1-10,12-14H2,(H,19,21)(H,20,24)
• InChIKey: ZHTNBBJKZRRXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(azocan-1-yl)-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-azocan-1-yl-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.907969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1770887
• LogD (pH = 7.4): -0.86539465
• Log P: 0.5962596
• 摩尔折射率: 96.7501 cm^3
• 极化性: 37.566914 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.76
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6