1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 489602
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)C(=O)c2n(ccc2)C)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C16H25N3O2/c1-5-7-12-10-19(11-14(12)17(2)3)16(21)15(20)13-8-6-9-18(13)4/h6,8-9,12,14H,5,7,10-11H2,1-4H3/t12-,14-/m1/s1
• InChIKey: YZMBGEUDTKBEBD-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0772814
• LogD (pH = 7.4): 0.69049364
• Log P: 1.6897656
• 摩尔折射率: 83.6084 cm^3
• 极化性: 32.114265 Å^3
• 极化表面积: 45.55 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: 0.19
• LOG S: -2.8
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5