N-({1-[(3,7-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 439920
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(CNS(=O)(=O)C)CC1
• Canonical SMILES: Cc1cccc2c1[nH]c(c2C)CN1CCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O2S/c1-12-5-4-6-15-13(2)16(19-17(12)15)11-20-8-7-14(10-20)9-18-23(3,21)22/h4-6,14,18-19H,7-11H2,1-3H3
• InChIKey: QDTTXLLSMSOUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,7-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(3,7-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(3,7-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.296347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1453921
• LogD (pH = 7.4): 0.627657
• Log P: 1.5429004
• 摩尔折射率: 94.1919 cm^3
• 极化性: 38.054657 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.14
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4