{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase编号: 420240
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1N(CCC1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC1CCCN1C)C
• InChI: InChI=1S/C18H32N4O3S/c1-20(12-16-5-4-8-21(16)2)13-17-11-19-18(22(17)9-10-25-3)26(23,24)14-15-6-7-15/h11,15-16H,4-10,12-14H2,1-3H3
• InChIKey: WAZOYWISZURQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5568058
• LogD (pH = 7.4): 0.19798358
• Log P: 0.83440834
• 摩尔折射率: 103.9394 cm^3
• 极化性: 41.14462 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: 0.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9