(2S)-1-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 213640
• 分子式: C27H39N3O6
• 平均质量: 501.61506
• 单一同位素质量: 501.28388598
• SMILES: N1(C(=O)[C@H](NC(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)C(C)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: CC([C@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H39N3O6/c1-18(2)21(22(31)30-15-9-12-20(30)23(32)33)28-24(34)27(19-10-7-6-8-11-19)13-16-29(17-14-27)25(35)36-26(3,4)5/h6-8,10-11,18,20-21H,9,12-17H2,1-5H3,(H,28,34)(H,32,33)/t20-,21+/m0/s1
• InChIKey: PKVHTCJYPKFPHM-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2R)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164269550
• PubChem CID: 16405156

理论计算性质

• Acid pKa: 3.7692473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2084602
• LogD (pH = 7.4): -0.33587337
• Log P: 2.9403663
• 摩尔折射率: 133.9459 cm^3
• 极化性: 52.422153 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds