1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 358830
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)Cn2nc3c(c2)cccc3)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-16-8-10-17(11-9-16)19-13-25(14-21(19)24(2)3)22(27)15-26-12-18-6-4-5-7-20(18)23-26/h4-12,19,21H,13-15H2,1-3H3/t19-,21+/m0/s1
• InChIKey: OYQKVJCNJIWUJU-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(indazol-2-yl)ethanone
• 别名: (3S*,4R*)-1-(2H-indazol-2-ylacetyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07792154
• LogD (pH = 7.4): 1.8212155
• Log P: 2.9882212
• 摩尔折射率: 118.8781 cm^3
• 极化性: 42.783375 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: 3.32
• LOG S: -4.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4