1-[3-({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)propyl]pyrrolidin-2-one

• ChemBase编号: 849693
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: n1(c(c(c2c1cccc2)CNCCCN1C(=O)CCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNCCCN1CCCC1=O)C
• InChI: InChI=1S/C21H31N3O/c1-16(2)15-24-17(3)19(18-8-4-5-9-20(18)24)14-22-11-7-13-23-12-6-10-21(23)25/h4-5,8-9,16,22H,6-7,10-15H2,1-3H3
• InChIKey: BWZJZFSARUBMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• 别名: 1-(3-{[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]amino}propyl)pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.1
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.38001108
• LogD (pH = 7.4): 0.4320552
• Log P: 2.8303988
• 摩尔折射率: 104.2341 cm^3
• 极化性: 41.363834 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 2