1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 636741
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C22H33N7O/c30-22(19-29-21(23-24-25-29)18-27-11-4-5-12-27)28-15-7-14-26(16-17-28)13-6-10-20-8-2-1-3-9-20/h1-3,8-9H,4-7,10-19H2
• InChIKey: MBEBADLYWLPURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(3-phenylpropyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5220358
• LogD (pH = 7.4): 0.08772645
• Log P: 1.2562475
• 摩尔折射率: 131.5296 cm^3
• 极化性: 45.337547 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -0.78
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8