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

• ChemBase编号: 737386
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC(CC1)N(C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H36N4O3S/c1-22(2)17-10-11-23(15-17)16-18-14-21-20(24(18)12-13-27-3)28(25,26)19-8-6-4-5-7-9-19/h14,17,19H,4-13,15-16H2,1-3H3
• InChIKey: PPSDLOMIQKUGRQ-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-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.58364516
• LogD (pH = 7.4): 1.1854982
• Log P: 1.9324968
• 摩尔折射率: 112.885 cm^3
• 极化性: 44.819656 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.28
• LOG S: 0.33
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6