(2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 829331
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSc1ccccc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C20H29N3O2S/c1-2-21-20(25)18-12-15(13-23(18)16-8-6-7-9-16)22-19(24)14-26-17-10-4-3-5-11-17/h3-5,10-11,15-16,18H,2,6-9,12-14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
• InChIKey: UEEVKXKQOIWUNF-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-{[(phenylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.153426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.025628317
• LogD (pH = 7.4): 1.6424904
• Log P: 1.9698751
• 摩尔折射率: 106.0643 cm^3
• 极化性: 41.640957 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7