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

• ChemBase编号: 589115
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C19H27N3O2/c1-13-5-4-6-16-14(2)17(21-19(13)16)11-22-8-7-15(10-22)9-20-18(23)12-24-3/h4-6,15,21H,7-12H2,1-3H3,(H,20,23)
• InChIKey: UECTYVNRMOHGOG-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)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(3,7-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• 别名: N-({1-[(3,7-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.445903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2583311
• LogD (pH = 7.4): 0.38966566
• Log P: 1.8737402
• 摩尔折射率: 97.0443 cm^3
• 极化性: 38.341015 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 1.5
• LOG S: -2.88
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6