(2S,4R)-1-cyclopentyl-4-(2,5-dimethylfuran-3-amido)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 615040
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C2CCCC2)C(=O)N(CC)CC)c(oc(c1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cc(oc1C)C)CC
• InChI: InChI=1S/C21H33N3O3/c1-5-23(6-2)21(26)19-12-16(13-24(19)17-9-7-8-10-17)22-20(25)18-11-14(3)27-15(18)4/h11,16-17,19H,5-10,12-13H2,1-4H3,(H,22,25)/t16-,19+/m1/s1
• InChIKey: FWKSBHPDKPHGOG-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.697685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27523804
• LogD (pH = 7.4): 1.4431592
• Log P: 1.9524436
• 摩尔折射率: 106.7875 cm^3
• 极化性: 40.63252 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.13
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6