(2S)-4-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209395
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCO
• InChI: InChI=1S/C27H31N3O5/c1-4-13-35-21-10-9-17(14-22(21)34-3)19-15-30-23(32)16-29(11-12-31)26(33)27(30,2)25-24(19)18-7-5-6-8-20(18)28-25/h5-10,14,19,28,31H,4,11-13,15-16H2,1-3H3/t19?,27-/m0/s1
• InChIKey: KAUMSNXQDPMGNS-NZVRHLSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164265305
• PubChem CID: 16402756

理论计算性质

• Acid pKa: 14.818284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.037295
• LogD (pH = 7.4): 2.037295
• Log P: 2.037295
• 摩尔折射率: 131.8031 cm^3
• 极化性: 51.986595 Å^3
• 极化表面积: 95.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds