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

• ChemBase编号: 510877
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1CC(CC1)N(C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C19H34N4O3S/c1-21(2)16-9-11-22(14-16)15-17-13-20-19(23(17)10-6-12-26-3)27(24,25)18-7-4-5-8-18/h13,16,18H,4-12,14-15H2,1-3H3
• InChIKey: PGVQWFPUPHUXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-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): -1.4132549
• LogD (pH = 7.4): 0.35595506
• Log P: 1.1033192
• 摩尔折射率: 108.5484 cm^3
• 极化性: 42.981907 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: 1.46
• LOG S: 0.51
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7