2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 569693
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C20H32N6O/c1-3-10-20(11-4-2)12-9-15-25(20)19(27)17-26-18(21-22-23-26)16-24-13-7-5-6-8-14-24/h3-4H,1-2,5-17H2
• InChIKey: NGLDYXSPKUHZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-({1-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99640495
• LogD (pH = 7.4): 2.1327193
• Log P: 2.2097578
• 摩尔折射率: 120.7837 cm^3
• 极化性: 41.175915 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -0.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8