(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 744464
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1oc(cc1)C)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C19H26N2O2/c1-14-5-8-17(23-14)11-21-12-18(19(13-21)20(2)3)15-6-9-16(22-4)10-7-15/h5-10,18-19H,11-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: UPEWZLWYRDKQKN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9948634
• LogD (pH = 7.4): 0.48257202
• Log P: 2.5967531
• 摩尔折射率: 93.7016 cm^3
• 极化性: 36.208656 Å^3
• 极化表面积: 28.85 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: 2.51
• LOG S: -2.63
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5