1-{1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 752595
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)N1CCCC1=O)c([nH]2)C
• InChI: InChI=1S/C22H29N3O2/c1-14-11-15(2)22-19(12-14)18(16(3)23-22)13-21(27)24-9-6-17(7-10-24)25-8-4-5-20(25)26/h11-12,17,23H,4-10,13H2,1-3H3
• InChIKey: XPOMOECLSPIEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.057273
• LogD (pH = 7.4): 2.0572731
• Log P: 2.0572731
• 摩尔折射率: 107.9174 cm^3
• 极化性: 42.03849 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.12
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3