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

• ChemBase编号: 733379
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(C(=O)CCn2ncc(c2)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C14H24N4O/c1-3-4-12-9-17(10-13(12)15)14(19)5-6-18-8-11(2)7-16-18/h7-8,12-13H,3-6,9-10,15H2,1-2H3/t12-,13-/m0/s1
• InChIKey: JBUQEQJPPMHCAC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): -2.1904852
• LogD (pH = 7.4): -1.1926372
• Log P: 0.78961176
• 摩尔折射率: 86.537 cm^3
• 极化性: 29.32175 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 1.22
• LOG S: -2.17
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5