1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 781220
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H26N4O/c1-4-5-12-8-19(9-14(12)16)15(20)7-6-13-10(2)17-18-11(13)3/h12,14H,4-9,16H2,1-3H3,(H,17,18)/t12-,14-/m0/s1
• InChIKey: HZWYUSAKRFSFEL-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.132634
• LogD (pH = 7.4): -1.1315241
• Log P: 0.8507667
• 摩尔折射率: 81.1456 cm^3
• 极化性: 31.079767 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 1.74
• LOG S: -2.72
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5