tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase编号: 202843
• 分子式: C33H43N5O5
• 平均质量: 589.72502
• 单一同位素质量: 589.3264195
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H43N5O5/c1-21(2)22-10-12-25(13-11-22)36-31(41)28(18-24-19-34-27-9-7-6-8-26(24)27)37-30(40)23-14-16-38(17-15-23)29(39)20-35-32(42)43-33(3,4)5/h6-13,19,21,23,28,34H,14-18,20H2,1-5H3,(H,35,42)(H,36,41)(H,37,40)/t28-/m0/s1
• InChIKey: BGDGHNJCAWPRPV-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-[(4-isopropylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

登记号

• PubChem SID: 164258753
• PubChem CID: 16400391

理论计算性质

• Acid pKa: 12.537448
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.956022
• LogD (pH = 7.4): 3.9560196
• Log P: 3.9560225
• 摩尔折射率: 166.3449 cm^3
• 极化性: 64.819595 Å^3
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 11
• 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