(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 320540
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O/c1-20(2)17-12-22(13-18-19-9-10-21(18)3)11-16(17)14-5-7-15(23-4)8-6-14/h5-10,16-17H,11-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: VXWGYUUHNHGPFP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-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): -2.314034
• LogD (pH = 7.4): -0.29505667
• Log P: 1.5153177
• 摩尔折射率: 93.3395 cm^3
• 极化性: 36.15457 Å^3
• 极化表面积: 33.53 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: 1.4
• LOG S: -1.68
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5