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

• ChemBase编号: 377287
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-5-8-16(9-6-14)17-12-26(13-20(17)25(3)4)22(27)19-11-18(23-24-19)21-10-7-15(2)28-21/h5-11,17,20H,12-13H2,1-4H3,(H,23,24)/t17-,20+/m0/s1
• InChIKey: AGPWLNHZMHWVKW-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.907107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.026175339
• LogD (pH = 7.4): 1.6958622
• Log P: 2.278236
• 摩尔折射率: 110.9378 cm^3
• 极化性: 42.777702 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4