5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazole

• ChemBase编号: 760538
• 分子式: C22H35N3O3S
• 平均质量: 421.5966
• 单一同位素质量: 421.239913
• SMILES: c1(n(c(cn1)CN1C(CC=C)(CC=C)CCC1)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCCC1(CC=C)CC=C
• InChI: InChI=1S/C22H35N3O3S/c1-4-10-22(11-5-2)12-8-13-24(22)17-19-16-23-21(29(26,27)15-6-3)25(19)18-20-9-7-14-28-20/h4-5,16,20H,1-2,6-15,17-18H2,3H3
• InChIKey: DFXSNBGKWPFIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazole
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazole
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0140927
• LogD (pH = 7.4): 3.2440126
• Log P: 3.3436723
• 摩尔折射率: 118.1871 cm^3
• 极化性: 46.48362 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -1.79
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9