(8S)-6-(3-butoxypropyl)-2-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: 196962
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCOCCCC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O3/c1-2-3-15-33-16-9-14-29-18-24(31)30-23(27(29)32)17-21-20-12-7-8-13-22(20)28-25(21)26(30)19-10-5-4-6-11-19/h4-8,10-13,23,26,28H,2-3,9,14-18H2,1H3/t23-,26?/m0/s1
• InChIKey: RPPFUDXGLJBGKG-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-butoxypropyl)-2-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)-6-(3-butoxypropyl)-2-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

登记号

• PubChem SID: 164252872
• PubChem CID: 16398880

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3529902
• LogD (pH = 7.4): 3.3529902
• Log P: 3.3529902
• 摩尔折射率: 128.0972 cm^3
• 极化性: 50.71644 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds