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-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 224098
• 分子式: C35H37N5O4
• 平均质量: 591.69938
• 单一同位素质量: 591.28455469
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C35H37N5O4/c1-22(2)23-11-13-24(14-12-23)32-31-27(25-7-3-5-9-28(25)37-31)21-30-34(42)40(35(43)39(30)32)29-10-6-4-8-26(29)33(41)36-15-16-38-17-19-44-20-18-38/h3-14,22,30,32,37H,15-21H2,1-2H3,(H,36,41)/t30-,32?/m0/s1
• InChIKey: FOWYGNCDARROFK-TZYYSAMKSA-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-[2-(morpholin-4-yl)ethyl]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-[2-(morpholin-4-yl)ethyl]benzamide

登记号

• PubChem SID: 164280008
• PubChem CID: 44664184

理论计算性质

• Acid pKa: 12.8924265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9783819
• LogD (pH = 7.4): 4.5390186
• Log P: 4.5538807
• 摩尔折射率: 168.7909 cm^3
• 极化性: 65.67755 Å^3
• 极化表面积: 97.98 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