5-[(1R,9R,18R)-13-ethyl-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-14-yl]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 194771
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1N2C3C4C(C1CC)CC2[C@H]1[C@]([C@@H]4O)(c2c(N1C)cccc2)C3
• Canonical SMILES: CCC1C(c2c(O)n(C)c(=O)n(c2=O)C)N2C3C4C1CC2[C@H]1[C@@]([C@@H]4O)(C3)c2c(N1C)cccc2
• InChI: InChI=1S/C26H32N4O4/c1-5-12-13-10-16-21-26(14-8-6-7-9-15(14)27(21)2)11-17(18(13)22(26)31)30(16)20(12)19-23(32)28(3)25(34)29(4)24(19)33/h6-9,12-13,16-18,20-22,31-32H,5,10-11H2,1-4H3/t12?,13?,16?,17?,18?,20?,21-,22+,26+/m0/s1
• InChIKey: UKLCINOAQAXOCP-PMUVVDTPSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,9R,18R)-13-ethyl-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-14-yl]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1R,9R,18R)-13-ethyl-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-14-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164250681
• PubChem CID: 16398398

理论计算性质

• Acid pKa: 6.385001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8160273
• LogD (pH = 7.4): 0.015412874
• Log P: -0.015542931
• 摩尔折射率: 136.0626 cm^3
• 极化性: 48.816345 Å^3
• 极化表面积: 87.56 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

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds