{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(ethyl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 714114
• 分子式: C21H36N4O3S
• 平均质量: 424.60054
• 单一同位素质量: 424.25081203
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCN1CCCC1)CC)CC1OCCC1
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCN1CCCC1
• InChI: InChI=1S/C21H36N4O3S/c1-2-23(11-12-24-9-3-4-10-24)15-19-14-22-21(29(26,27)17-18-7-8-18)25(19)16-20-6-5-13-28-20/h14,18,20H,2-13,15-17H2,1H3
• InChIKey: XOHQGMLABRTBID-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}(ethyl)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(ethyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-ethyl-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.77385414
• LogD (pH = 7.4): 0.9772575
• Log P: 1.5970137
• 摩尔折射率: 116.229 cm^3
• 极化性: 45.9345 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.42
• LOG S: 0.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10