(2S,4S)-1-cyclopentyl-N,N-diethyl-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 768439
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c(ccs2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1sccc1C)CC
• InChI: InChI=1S/C20H31N3O2S/c1-4-22(5-2)20(25)17-12-15(13-23(17)16-8-6-7-9-16)21-19(24)18-14(3)10-11-26-18/h10-11,15-17H,4-9,12-13H2,1-3H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: MIGBWZXUDCOASV-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N,N-diethyl-4-{[(3-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 52.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.88811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7725542
• LogD (pH = 7.4): 2.4396856
• Log P: 2.839378
• 摩尔折射率: 105.9058 cm^3
• 极化性: 40.65709 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6