1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 861218
• 分子式: C14H21ClN4O
• 平均质量: 296.79574
• 单一同位素质量: 296.14038899
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H21ClN4O/c1-8-14(15)9(2)19(17-8)7-13(20)18-5-11(10-3-4-10)12(16)6-18/h10-12H,3-7,16H2,1-2H3/t11-,12+/m1/s1
• InChIKey: RKYWQNROMCWCKB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: (3R*,4S*)-1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6265857
• LogD (pH = 7.4): -1.621909
• Log P: 0.35287833
• 摩尔折射率: 89.4878 cm^3
• 极化性: 30.44374 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.87
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3