1-[1-methyl-5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 653528
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(cn(c(c1)CN(Cc1cc2c(CN(C2)C)cc1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C19H25N3O/c1-14(23)17-8-19(22(4)12-17)13-20(2)9-15-5-6-16-10-21(3)11-18(16)7-15/h5-8,12H,9-11,13H2,1-4H3
• InChIKey: FXQHKIYIVJGOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amino}methyl)pyrrol-3-yl]ethanone
• 别名: 1-[1-methyl-5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3292364
• LogD (pH = 7.4): 1.5040413
• Log P: 2.1129487
• 摩尔折射率: 96.2464 cm^3
• 极化性: 36.510124 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.79
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5