(3S,4R)-N,N-dimethyl-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 687193
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(C(=O)c2cn(nc2)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)c1cnn(c1)C
• InChI: InChI=1S/C14H24N4O/c1-5-6-11-9-18(10-13(11)16(2)3)14(19)12-7-15-17(4)8-12/h7-8,11,13H,5-6,9-10H2,1-4H3/t11-,13-/m1/s1
• InChIKey: QOHQKWFPZGCQSE-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(1-methylpyrazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.192014
• LogD (pH = 7.4): -0.6238453
• Log P: 1.0344056
• 摩尔折射率: 88.0373 cm^3
• 极化性: 29.109388 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4