(2S,4R)-4-cyclobutaneamido-N-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 469302
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)[C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)C)O)NC(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O4/c1-3-21-19(26)16-10-15(22-18(25)13-5-4-6-13)11-23(16)20(27)14-7-8-17(24)12(2)9-14/h7-9,13,15-16,24H,3-6,10-11H2,1-2H3,(H,21,26)(H,22,25)/t15-,16+/m1/s1
• InChIKey: OWXIMWLJFXBNLE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-(4-hydroxy-3-methylbenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.817817
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.138797
• LogD (pH = 7.4): 1.1228201
• Log P: 1.1390048
• 摩尔折射率: 101.2097 cm^3
• 极化性: 38.63142 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.17
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5