(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 429608
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)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)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C22H26N4O2/c1-16-4-6-17(7-5-16)19-13-26(14-20(19)24(2)3)22(27)21-9-8-18(28-21)12-25-11-10-23-15-25/h4-11,15,19-20H,12-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: PNDDIYVBVRDHNN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2615211
• LogD (pH = 7.4): 0.94643706
• Log P: 2.1745605
• 摩尔折射率: 109.8006 cm^3
• 极化性: 41.40602 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5