(3R,4S)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 581233
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H26N4O/c1-6-19-8-12(7-16-19)15(20)18-9-13(11(2)3)14(10-18)17(4)5/h7-8,11,13-14H,6,9-10H2,1-5H3/t13-,14+/m1/s1
• InChIKey: DFEZYAJVBVPYKY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9999331
• LogD (pH = 7.4): -0.43948987
• Log P: 1.2336639
• 摩尔折射率: 92.7335 cm^3
• 极化性: 30.949036 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: 0.36
• LOG S: -1.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4