(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 758677
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(oc(n1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-9-11-17(12-10-16)19-13-26(14-20(19)25(2)3)15-21-23-24-22(27-21)18-7-5-4-6-8-18/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: ZZBBUGCMMMZLRC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2961204
• LogD (pH = 7.4): 1.2136772
• Log P: 3.0874143
• 摩尔折射率: 120.0932 cm^3
• 极化性: 42.236153 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5