(2S,4S)-N-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-amido)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 819887
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1([C@H](C(=O)NCc2c(ccc(c2)OC)OC)C[C@H](NC(=O)c2occc2)C1)C
• Canonical SMILES: COc1ccc(cc1CNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccco1)OC
• InChI: InChI=1S/C20H25N3O5/c1-23-12-14(22-20(25)18-5-4-8-28-18)10-16(23)19(24)21-11-13-9-15(26-2)6-7-17(13)27-3/h4-9,14,16H,10-12H2,1-3H3,(H,21,24)(H,22,25)/t14-,16-/m0/s1
• InChIKey: IAUGKBMPMXKKDR-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-amido)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-amido)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-(2,5-dimethoxybenzyl)-4-(2-furoylamino)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.983684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18672548
• LogD (pH = 7.4): 0.5639758
• Log P: 0.59045887
• 摩尔折射率: 103.0975 cm^3
• 极化性: 39.60722 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.38
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7