tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(1-phenylethyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase编号: 203219
• 分子式: C29H46N4O5S
• 平均质量: 562.76434
• 单一同位素质量: 562.31889159
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)NC(c1ccccc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O5S/c1-19(2)24(26(35)30-20(3)21-11-9-8-10-12-21)32-25(34)22-13-16-33(17-14-22)27(36)23(15-18-39-7)31-28(37)38-29(4,5)6/h8-12,19-20,22-24H,13-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t20?,23-,24-/m0/s1
• InChIKey: XOMFYQPMWQQPMN-BMTNDILFSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(1-phenylethyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(1-phenylethyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

登记号

• PubChem SID: 164259129
• PubChem CID: 16400605

理论计算性质

• Acid pKa: 12.583625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1870914
• LogD (pH = 7.4): 3.18709
• Log P: 3.1870925
• 摩尔折射率: 154.4998 cm^3
• 极化性: 60.56068 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 13
• 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