(3R,4S)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 752208
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-14-9-15(2)26(24-14)11-17-5-4-6-18(10-17)22(27)25-12-19(20(23)13-25)21-8-7-16(3)28-21/h4-10,19-20H,11-13,23H2,1-3H3/t19-,20-/m0/s1
• InChIKey: MTHHLQZREVRULF-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9443524
• LogD (pH = 7.4): 0.5285823
• Log P: 1.8838282
• 摩尔折射率: 120.5486 cm^3
• 极化性: 41.230972 Å^3
• 极化表面积: 77.29 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: 1.56
• LOG S: -3.29
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 4