(3R,4S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 617109
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccc(cc2)OC)(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O2/c1-26-17-8-2-14(3-9-17)18-12-24(13-19(18)23)20(25)21(10-11-21)15-4-6-16(22)7-5-15/h2-9,18-19H,10-13,23H2,1H3/t18-,19+/m1/s1
• InChIKey: GPGLSPFXGWRTMM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2721677
• LogD (pH = 7.4): 1.0317298
• Log P: 2.6360545
• 摩尔折射率: 97.9619 cm^3
• 极化性: 38.09714 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.09
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4