(15R)-13-[(4-methoxyphenyl)methyl]-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 198266
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: N1(C(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H29N3O3/c1-18(2)20-10-12-21(13-11-20)28-27-24(23-6-4-5-7-25(23)31-27)16-26-29(34)32(30(35)33(26)28)17-19-8-14-22(36-3)15-9-19/h4-15,18,26,28,31H,16-17H2,1-3H3/t26-,28?/m1/s1
• InChIKey: MUVJUJSWKCPHIW-HSLSYKTRSA-N

名称和登记号

名称

• IUPAC标准名: (15R)-13-[(4-methoxyphenyl)methyl]-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-tetraene-12,14-dione
• IUPAC传统名: (15R)-10-(4-isopropylphenyl)-13-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164254176
• PubChem CID: 16399142

理论计算性质

• Acid pKa: 14.65984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.588264
• LogD (pH = 7.4): 5.588264
• Log P: 5.588264
• 摩尔折射率: 139.0204 cm^3
• 极化性: 54.698685 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 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