(2S,4S)-1-cyclopentyl-N-ethyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 423147
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1c(ncs1)C)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C19H30N4O2S/c1-3-20-19(25)16-10-14(11-23(16)15-6-4-5-7-15)22-18(24)9-8-17-13(2)21-12-26-17/h12,14-16H,3-11H2,1-2H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: YEONPXFROJLTMY-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.134891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1336648
• LogD (pH = 7.4): 0.60558933
• Log P: 1.1799278
• 摩尔折射率: 102.7198 cm^3
• 极化性: 39.995564 Å^3
• 极化表面积: 74.33 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: 0.59
• LOG S: -2.46
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7