1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 754422
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H30N4O/c1-7-8-15-9-20(10-16(15)19(5)6)17(22)11-21-14(4)12(2)13(3)18-21/h15-16H,7-11H2,1-6H3/t15-,16-/m0/s1
• InChIKey: VXDOSOIFNSQPOX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: (3R*,4S*)-N,N-dimethyl-4-propyl-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.52971
• LogD (pH = 7.4): 0.040437404
• Log P: 1.6991589
• 摩尔折射率: 101.6481 cm^3
• 极化性: 34.685295 Å^3
• 极化表面积: 41.37 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: 2.4
• LOG S: -3.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5