(2S)-N-(1-benzylpiperidin-4-yl)-3-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]butanamide

• ChemBase编号: 208542
• 分子式: C31H37N5O3
• 平均质量: 527.65718
• 单一同位素质量: 527.28964007
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C31H37N5O3/c1-20(2)26(28(37)32-22-13-16-34(17-14-22)19-21-9-5-4-6-10-21)36-29(38)31(3)27-24(15-18-35(31)30(36)39)23-11-7-8-12-25(23)33-27/h4-12,20,22,26,33H,13-19H2,1-3H3,(H,32,37)/t26-,31-/m0/s1
• InChIKey: MREAXUVKIBLUJE-HVNZXBJASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(1-benzylpiperidin-4-yl)-3-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]butanamide
• IUPAC传统名: (2S)-N-(1-benzylpiperidin-4-yl)-3-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]butanamide

登记号

• PubChem SID: 164264452
• PubChem CID: 16402308

理论计算性质

• Acid pKa: 14.838522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5524504
• LogD (pH = 7.4): 2.276924
• Log P: 3.527234
• 摩尔折射率: 150.541 cm^3
• 极化性: 59.39248 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 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