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

• ChemBase编号: 403986
• 分子式: C21H36N4O2S
• 平均质量: 408.60114
• 单一同位素质量: 408.25589741
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(CC1)N(C)C)CC1CCCCC1
• Canonical SMILES: CN(C1CCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C21H36N4O2S/c1-23(2)19-10-11-24(14-19)15-20-12-22-21(28(26,27)16-18-8-9-18)25(20)13-17-6-4-3-5-7-17/h12,17-19H,3-11,13-16H2,1-2H3
• InChIKey: XNTAFWVCOBPZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03815332
• LogD (pH = 7.4): 1.7310387
• Log P: 2.4783044
• 摩尔折射率: 113.9963 cm^3
• 极化性: 45.23087 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -1.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7