(3R,4S)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-amine

• ChemBase编号: 775008
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O/c1-4-6-18-12-23(13-19(18)21)20(25)17-8-5-7-16(10-17)11-24-15(3)9-14(2)22-24/h5,7-10,18-19H,4,6,11-13,21H2,1-3H3/t18-,19-/m0/s1
• InChIKey: ADLKERQWGDMGDB-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70851773
• LogD (pH = 7.4): 0.29223207
• Log P: 2.2741818
• 摩尔折射率: 112.3218 cm^3
• 极化性: 38.533314 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: 1.69
• LOG S: -3.13
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5