(3S,4R)-N,N-dimethyl-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 348231
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(nn1C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)16-12-24(13-19(16)22(3)4)20(25)18-11-17(21-23(18)5)15-9-7-6-8-10-15/h6-11,14,16,19H,12-13H2,1-5H3/t16-,19+/m0/s1
• InChIKey: NPFBWGARNFPYIZ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(2-methyl-5-phenylpyrazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40365034
• LogD (pH = 7.4): 1.1568104
• Log P: 2.829933
• 摩尔折射率: 112.6266 cm^3
• 极化性: 40.08199 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: 1.11
• LOG S: -2.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4