2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 209714
• 分子式: C34H34N4O4
• 平均质量: 562.65816
• 单一同位素质量: 562.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C34H34N4O4/c1-20(2)21-13-15-22(16-14-21)31-30-26(24-9-3-5-11-27(24)36-30)18-29-33(40)38(34(41)37(29)31)28-12-6-4-10-25(28)32(39)35-19-23-8-7-17-42-23/h3-6,9-16,20,23,29,31,36H,7-8,17-19H2,1-2H3,(H,35,39)/t23?,29-,31?/m0/s1
• InChIKey: YLLPRXBUCXBXGN-NFCLYEEXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(15S)-10-(4-isopropylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

登记号

• PubChem SID: 164265624
• PubChem CID: 16402916

理论计算性质

• Acid pKa: 12.891279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1723256
• LogD (pH = 7.4): 5.1723247
• Log P: 5.172326
• 摩尔折射率: 159.952 cm^3
• 极化性: 62.30852 Å^3
• 极化表面积: 94.74 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