(3S,4R)-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 477816
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1occc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccco1
• InChI: InChI=1S/C18H24N2O2/c1-19(2)18-13-20(11-16-5-4-10-22-16)12-17(18)14-6-8-15(21-3)9-7-14/h4-10,17-18H,11-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ICONIOSUMPYKIL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-furylmethyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1580694
• LogD (pH = 7.4): 0.34490693
• Log P: 2.3971918
• 摩尔折射率: 88.5519 cm^3
• 极化性: 34.441814 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: 2.05
• LOG S: -2.13
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5