(2S,4R)-4-cyclohexaneamido-N-(propan-2-yl)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 332087
• 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)NC(C)C)C[C@@H](NC(=O)C2CCCCC2)C1)Cc1cscc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-14(2)21-20(25)18-10-17(12-23(18)11-15-8-9-26-13-15)22-19(24)16-6-4-3-5-7-16/h8-9,13-14,16-18H,3-7,10-12H2,1-2H3,(H,21,25)(H,22,24)/t17-,18+/m1/s1
• InChIKey: HDPMBAKLLBPXCK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclohexaneamido-N-(propan-2-yl)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclohexaneamido-N-isopropyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclohexylcarbonyl)amino]-N-isopropyl-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.213262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4975096
• LogD (pH = 7.4): 2.5902987
• Log P: 2.6587074
• 摩尔折射率: 104.5851 cm^3
• 极化性: 40.933468 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6