1-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 380467
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN(C(=O)C1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(Cc1c[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-5-18-17(10-14)16(11-20-18)12-21(2)19(23)15-6-7-22(13-15)8-9-24-3/h4-5,10-11,15,20H,6-9,12-13H2,1-3H3
• InChIKey: VXALGQVDVFRWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.228947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3730787
• LogD (pH = 7.4): 0.1326061
• Log P: 1.9047095
• 摩尔折射率: 97.0144 cm^3
• 极化性: 38.418774 Å^3
• 极化表面积: 48.57 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: 2.19
• LOG S: -3.47
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6