(2S,4S)-4-(2,5-dimethylfuran-3-amido)-N,N-diethyl-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 618344
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C(=O)COC)C2)C(=O)N(CC)CC)c(oc(c1)C)C
• Canonical SMILES: COCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H29N3O5/c1-6-21(7-2)19(25)16-9-14(10-22(16)17(23)11-26-5)20-18(24)15-8-12(3)27-13(15)4/h8,14,16H,6-7,9-11H2,1-5H3,(H,20,24)/t14-,16-/m0/s1
• InChIKey: ZXWHNMUMUGDVFC-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.697451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34948555
• LogD (pH = 7.4): -0.34948546
• Log P: -0.34948546
• 摩尔折射率: 101.0989 cm^3
• 极化性: 38.13883 Å^3
• 极化表面积: 92.09 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: 1
• Log P: 0.73
• LOG S: -2.59
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7