(3S,4R)-N,N-dimethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 421282
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C20H30N4/c1-5-9-17-13-24(15-19(17)22(2)3)14-18-12-23(4)21-20(18)16-10-7-6-8-11-16/h6-8,10-12,17,19H,5,9,13-15H2,1-4H3/t17-,19-/m1/s1
• InChIKey: HECMAPYFATXWBV-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22227412
• LogD (pH = 7.4): 1.1373577
• Log P: 3.7108855
• 摩尔折射率: 112.4724 cm^3
• 极化性: 40.676243 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6