methyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})[3-(pyrrolidin-1-yl)propyl]amine

• ChemBase编号: 352168
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: c1(n(c(cn1)CN(CCCN1CCCC1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCCN1CCCC1)C
• InChI: InChI=1S/C20H36N4O3S/c1-3-14-28(25,26)20-21-15-18(24(20)17-19-8-6-13-27-19)16-22(2)9-7-12-23-10-4-5-11-23/h15,19H,3-14,16-17H2,1-2H3
• InChIKey: HYUYCKUETZGQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC传统名: methyl({[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl})[3-(pyrrolidin-1-yl)propyl]amine
• 别名: N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-3-(1-pyrrolidinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5986867
• LogD (pH = 7.4): 0.21201248
• Log P: 1.3989186
• 摩尔折射率: 113.6764 cm^3
• 极化性: 44.81971 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -0.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9