{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(pyrrolidin-1-yl)propyl]amine

• ChemBase编号: 529992
• 分子式: C22H40N4O3S
• 平均质量: 440.643
• 单一同位素质量: 440.28211216
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(CCCN1CCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(CCCN1CCCC1)C
• InChI: InChI=1S/C22H40N4O3S/c1-24(11-8-14-25-12-6-7-13-25)18-21-17-23-22(26(21)15-16-29-2)30(27,28)19-20-9-4-3-5-10-20/h17,20H,3-16,18-19H2,1-2H3
• InChIKey: JRFSOIVRRQKNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[3-(pyrrolidin-1-yl)propyl]amine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-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): -0.8293839
• LogD (pH = 7.4): 0.9813495
• Log P: 2.168307
• 摩尔折射率: 122.9376 cm^3
• 极化性: 48.49736 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -0.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11