(2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-(furan-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 603266
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(cc2)CC)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C21H27N3O3/c1-3-15-5-7-17(8-6-15)20(25)23-18-11-19(21(26)22-4-2)24(13-18)12-16-9-10-27-14-16/h5-10,14,18-19H,3-4,11-13H2,1-2H3,(H,22,26)(H,23,25)/t18-,19-/m0/s1
• InChIKey: FTBFTAFIPBVGPF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-(furan-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-(furan-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(4-ethylbenzoyl)amino]-1-(3-furylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.780104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5128938
• LogD (pH = 7.4): 2.2733588
• Log P: 2.3005981
• 摩尔折射率: 104.6844 cm^3
• 极化性: 39.963535 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7