N-({1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 444079
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(CNC(=O)C)CC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C18H25N3O/c1-3-21-9-7-17-5-4-15(10-18(17)21)12-20-8-6-16(13-20)11-19-14(2)22/h4-5,7,9-10,16H,3,6,8,11-13H2,1-2H3,(H,19,22)
• InChIKey: ZGIYGTXHGNKTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(1-ethylindol-6-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-({1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.951691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5331092
• LogD (pH = 7.4): 0.047136415
• Log P: 1.6815019
• 摩尔折射率: 90.2763 cm^3
• 极化性: 35.90586 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.81
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5