{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine

• ChemBase编号: 816748
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(C1CC1)C1CC1)C)CC1OCCC1
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H33N3O3S/c1-23(20(16-6-7-16)17-8-9-17)12-18-11-22-21(28(25,26)14-15-4-5-15)24(18)13-19-3-2-10-27-19/h11,15-17,19-20H,2-10,12-14H2,1H3
• InChIKey: YMSHPSQUCCBBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(dicyclopropylmethyl)methylamine
• 别名: 1,1-dicyclopropyl-N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54569227
• LogD (pH = 7.4): 2.1377075
• Log P: 2.4366853
• 摩尔折射率: 109.4745 cm^3
• 极化性: 43.682945 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.57
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10