(3S,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 589026
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-6-28-12-11-26-20(13-17(3)23-26)22(27)25-14-19(21(15-25)24(4)5)18-9-7-16(2)8-10-18/h7-10,13,19,21H,6,11-12,14-15H2,1-5H3/t19-,21+/m0/s1
• InChIKey: JISANVKUYRPVAK-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75632757
• LogD (pH = 7.4): 0.9871471
• Log P: 2.1536973
• 摩尔折射率: 124.2326 cm^3
• 极化性: 42.91912 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.89
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7