1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 347595
• 分子式: C22H40N4O3S
• 平均质量: 440.643
• 单一同位素质量: 440.28211216
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC(CC1)N(CC)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCC(C1)N(CC)CC
• InChI: InChI=1S/C22H40N4O3S/c1-4-25(5-2)19-12-13-24(17-19)18-20-16-23-22(26(20)14-15-29-3)30(27,28)21-10-8-6-7-9-11-21/h16,19,21H,4-15,17-18H2,1-3H3
• InChIKey: XWXMTZKWLSMLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.31800142
• LogD (pH = 7.4): 1.4103053
• Log P: 2.6461127
• 摩尔折射率: 122.3822 cm^3
• 极化性: 48.49729 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: 3.34
• LOG S: -0.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6