(8S)-6-[2-(morpholin-4-yl)ethyl]-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 198496
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N12[C@H](C(=O)N(CC2=O)CCN2CCOCC2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(CCN2CCOCC2)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-19(2)20-7-9-21(10-8-20)28-27-23(22-5-3-4-6-24(22)30-27)17-25-29(35)32(18-26(34)33(25)28)12-11-31-13-15-36-16-14-31/h3-10,19,25,28,30H,11-18H2,1-2H3/t25-,28?/m0/s1
• InChIKey: NZXMRRAMKAHFAM-ALLRNTDFSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(morpholin-4-yl)ethyl]-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(4-isopropylphenyl)-6-[2-(morpholin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164254406
• PubChem CID: 16399188

理论计算性质

• Acid pKa: 15.169943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.597931
• LogD (pH = 7.4): 3.050955
• Log P: 3.06126
• 摩尔折射率: 139.5991 cm^3
• 极化性: 55.11622 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds