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

• ChemBase编号: 551873
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(n(c(cn1)CN(C(C1CC1)C1CC1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C18H29N3O3S/c1-20(17(13-5-6-13)14-7-8-14)11-15-10-19-18(25(2,22)23)21(15)12-16-4-3-9-24-16/h10,13-14,16-17H,3-9,11-12H2,1-2H3
• InChIKey: SYYRUNLQCLERKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (dicyclopropylmethyl)({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (dicyclopropylmethyl)methyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

Provided by Chembridge

• LOG S: -0.37
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 1.55

JChem

• 摩尔折射率: 97.6155 cm^3
• 极化性: 38.894485 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3886743
• LogD (pH = 7.4): 1.2041138
• Log P: 1.5039189