N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase编号: 183667
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)N[C@@H]4[C@@H](OC(OC4)(C)C)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N[C@H]1COC(O[C@H]1c1ccccc1)(C)C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H33N3O5/c1-27(2)34-17-21(26(35-27)19-7-4-3-5-8-19)28-23(31)11-12-24(32)29-14-18-13-20(16-29)22-9-6-10-25(33)30(22)15-18/h3-10,18,20-21,26H,11-17H2,1-2H3,(H,28,31)/t18?,20-,21-,26-/m0/s1
• InChIKey: SDTJJRVVRLZXMW-DYVDBXKPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC传统名: N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

登记号

• PubChem SID: 164239577
• PubChem CID: 6571886

理论计算性质

• Acid pKa: 13.335778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73791116
• LogD (pH = 7.4): 0.73791224
• Log P: 0.7379127
• 摩尔折射率: 132.851 cm^3
• 极化性: 50.63375 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 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