2-[(2S)-12-methoxy-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]-N-(4-phenylbutan-2-yl)benzamide

• ChemBase编号: 202621
• 分子式: C32H32N4O4
• 平均质量: 536.62088
• 单一同位素质量: 536.24235552
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C32H32N4O4/c1-20(13-14-21-9-5-4-6-10-21)33-29(37)24-11-7-8-12-27(24)36-30(38)32(2)28-23(17-18-35(32)31(36)39)25-19-22(40-3)15-16-26(25)34-28/h4-12,15-16,19-20,34H,13-14,17-18H2,1-3H3,(H,33,37)/t20?,32-/m0/s1
• InChIKey: GDNXZMTWTSWJRT-JVRMGLIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-12-methoxy-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]-N-(4-phenylbutan-2-yl)benzamide
• IUPAC传统名: 2-[(2S)-12-methoxy-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]-N-(4-phenylbutan-2-yl)benzamide

登记号

• PubChem SID: 164258531
• PubChem CID: 16400259

理论计算性质

• Acid pKa: 14.186449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.87386
• LogD (pH = 7.4): 4.87386
• Log P: 4.8738604
• 摩尔折射率: 152.7876 cm^3
• 极化性: 59.418777 Å^3
• 极化表面积: 94.74 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds