methyl 4-[(8S)-6-[(3-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase编号: 207502
• 分子式: C30H27N3O5
• 平均质量: 509.55248
• 单一同位素质量: 509.19507098
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2cc(OC)ccc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C30H27N3O5/c1-37-21-7-5-6-18(14-21)16-32-17-26(34)33-25(29(32)35)15-23-22-8-3-4-9-24(22)31-27(23)28(33)19-10-12-20(13-11-19)30(36)38-2/h3-14,25,28,31H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: KVBGDUJHHDOEQI-ALLRNTDFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-[(3-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC传统名: methyl 4-[(8S)-6-[(3-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

登记号

• PubChem SID: 164263412
• PubChem CID: 16401855

理论计算性质

• Acid pKa: 15.169932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5863857
• LogD (pH = 7.4): 3.5863857
• Log P: 3.5863857
• 摩尔折射率: 141.4158 cm^3
• 极化性: 55.489937 Å^3
• 极化表面积: 91.94 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