methyl (2S,4R)-4-(3-hydroxynaphthalene-2-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 323311
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc3c(cc2O)cccc3)C1)Cc1sccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C22H22N2O4S/c1-28-22(27)19-11-16(12-24(19)13-17-7-4-8-29-17)23-21(26)18-9-14-5-2-3-6-15(14)10-20(18)25/h2-10,16,19,25H,11-13H2,1H3,(H,23,26)/t16-,19+/m1/s1
• InChIKey: XBKWTJNFTDSIKN-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(3-hydroxynaphthalene-2-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(3-hydroxynaphthalene-2-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(3-hydroxy-2-naphthoyl)amino]-1-(2-thienylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 7.9655356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3890307
• LogD (pH = 7.4): 3.7102156
• Log P: 3.823508
• 摩尔折射率: 111.1514 cm^3
• 极化性: 43.96516 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 4.41
• LOG S: -5.1
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5