1-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 478540
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C18H30N6O/c1-6-9-18(10-7-2)11-8-12-23(18)17(25)14-24-16(19-20-21-24)13-22(5)15(3)4/h6-7,15H,1-2,8-14H2,3-5H3
• InChIKey: QESHXNOPPHCNPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63321453
• LogD (pH = 7.4): 1.6348516
• Log P: 1.6882061
• 摩尔折射率: 113.2081 cm^3
• 极化性: 38.221817 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -0.26
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8