tert-butyl (2S)-2-(4-{[(1S)-2-methyl-1-{[4-(propan-2-yl)phenyl]carbamoyl}propyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase编号: 199338
• 分子式: C30H46N4O5
• 平均质量: 542.71004
• 单一同位素质量: 542.34682059
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(cc3)C(C)C)C(C)C)CC2)CCC1
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H46N4O5/c1-19(2)21-10-12-23(13-11-21)31-27(36)25(20(3)4)32-26(35)22-14-17-33(18-15-22)28(37)24-9-8-16-34(24)29(38)39-30(5,6)7/h10-13,19-20,22,24-25H,8-9,14-18H2,1-7H3,(H,31,36)(H,32,35)/t24-,25-/m0/s1
• InChIKey: LZWHFSAJCZFROC-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-(4-{[(1S)-2-methyl-1-{[4-(propan-2-yl)phenyl]carbamoyl}propyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-(4-{[(1S)-1-[(4-isopropylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164255248
• PubChem CID: 16399379

理论计算性质

• Acid pKa: 12.61008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.929858
• LogD (pH = 7.4): 3.9298568
• Log P: 3.9298592
• 摩尔折射率: 151.818 cm^3
• 极化性: 58.525444 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 9
• 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