3-[({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 568405
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: n1(c(c(c2c1cccc2)CNCC1CS(=O)(=O)CC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H28N2O2S/c1-14(2)12-21-15(3)18(17-6-4-5-7-19(17)21)11-20-10-16-8-9-24(22,23)13-16/h4-7,14,16,20H,8-13H2,1-3H3
• InChIKey: YHNZJZPNZXPARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93652093
• LogD (pH = 7.4): 0.32636458
• Log P: 2.1955295
• 摩尔折射率: 100.1313 cm^3
• 极化性: 40.610863 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.6
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6