4-{[(2S,4R)-4-cyclobutaneamido-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 585654
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(=O)O)NC(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-19(25)17-10-16(22-18(24)14-4-3-5-14)12-23(17)11-13-6-8-15(9-7-13)20(26)27/h6-9,14,16-17H,2-5,10-12H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t16-,17+/m1/s1
• InChIKey: SWZXTZBZXNKZIB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,4R)-4-cyclobutaneamido-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(2S,4R)-4-cyclobutaneamido-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 4-({(2S,4R)-4-[(cyclobutylcarbonyl)amino]-2-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)benzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.682041
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2396201
• LogD (pH = 7.4): -1.7742921
• Log P: -1.2398183
• 摩尔折射率: 101.1147 cm^3
• 极化性: 39.103817 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7