(8S)-6-cyclopropyl-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203523
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CC1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(C2CC2)C(=O)[C@H]2N1C(c1ccccc1C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N3O2/c1-14-6-2-3-7-16(14)23-22-18(17-8-4-5-9-19(17)25-22)12-20-24(29)26(15-10-11-15)13-21(28)27(20)23/h2-9,15,20,23,25H,10-13H2,1H3/t20-,23?/m0/s1
• InChIKey: KNDMVJRPJMMTRO-AJZOCDQUSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclopropyl-2-(2-methylphenyl)-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)-6-cyclopropyl-2-(2-methylphenyl)-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: 164259433
• PubChem CID: 16400779

理论计算性质

• Acid pKa: 15.169713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9950929
• LogD (pH = 7.4): 2.9950929
• Log P: 2.9950929
• 摩尔折射率: 110.5671 cm^3
• 极化性: 43.695244 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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