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

• ChemBase编号: 526547
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C13H22N4O/c1-3-4-11-7-16(8-12(11)14)13(18)9-17-6-10(2)5-15-17/h5-6,11-12H,3-4,7-9,14H2,1-2H3/t11-,12-/m0/s1
• InChIKey: POQRRLUCPFGMOM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: (3R*,4S*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.427474
• LogD (pH = 7.4): -1.4296218
• Log P: 0.552599
• 摩尔折射率: 81.8376 cm^3
• 极化性: 27.481525 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 1.05
• LOG S: -1.92
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4