(2S)-N-(1-benzylpiperidin-4-yl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

• ChemBase编号: 208088
• 分子式: C32H39N5O3
• 平均质量: 541.68376
• 单一同位素质量: 541.30529013
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C32H39N5O3/c1-21(2)19-27(29(38)33-23-13-16-35(17-14-23)20-22-9-5-4-6-10-22)37-30(39)32(3)28-25(15-18-36(32)31(37)40)24-11-7-8-12-26(24)34-28/h4-12,21,23,27,34H,13-20H2,1-3H3,(H,33,38)/t27-,32-/m0/s1
• InChIKey: XGKZEFLNVMYMQZ-UCGGBYDDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(1-benzylpiperidin-4-yl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
• IUPAC传统名: (2S)-N-(1-benzylpiperidin-4-yl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

登记号

• PubChem SID: 164263998
• PubChem CID: 16402079

理论计算性质

• Acid pKa: 14.85063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91906536
• LogD (pH = 7.4): 2.643539
• Log P: 3.893849
• 摩尔折射率: 155.219 cm^3
• 极化性: 61.235897 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 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