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

• ChemBase编号: 378865
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(n(c(cn1)CN(CCCN1CCCC1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CCCN1CCCC1
• InChI: InChI=1S/C18H32N4O3S/c1-20(8-6-11-21-9-3-4-10-21)14-16-13-19-18(26(2,23)24)22(16)15-17-7-5-12-25-17/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: WNCMBVQVGJECSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6306481
• LogD (pH = 7.4): -0.8197789
• Log P: 0.36739907
• 摩尔折射率: 104.4868 cm^3
• 极化性: 41.144676 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 1.11
• LOG S: 0.71
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8