(2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 534010
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)Cc2ccc(cc2)O)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(cc1)O)NC(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-20(27)17-11-15(22-19(26)14-4-3-5-14)12-23(17)18(25)10-13-6-8-16(24)9-7-13/h6-9,14-15,17,24H,2-5,10-12H2,1H3,(H,21,27)(H,22,26)/t15-,17-/m0/s1
• InChIKey: VJYYRSAGPIIHLM-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[(4-hydroxyphenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.497337
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.60570526
• LogD (pH = 7.4): 0.60231185
• Log P: 0.60574883
• 摩尔折射率: 100.2199 cm^3
• 极化性: 38.915424 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.02
• LOG S: -2.67
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6