(2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 639977
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCOC)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C17H27N3O4/c1-5-18-17(22)15-9-13(10-20(15)6-7-23-4)19-16(21)14-8-11(2)24-12(14)3/h8,13,15H,5-7,9-10H2,1-4H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: FQOXXMPPKXBSMB-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-dimethyl-3-furoyl)amino]-N-ethyl-1-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.507757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0611521
• LogD (pH = 7.4): -0.08014671
• Log P: -0.029717775
• 摩尔折射率: 91.7725 cm^3
• 极化性: 34.730255 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.11
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7