(1R,2S,3S,13R,14R,16S)-3-(thiophene-2-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5(10),6,8,11-tetraen-15-one

• ChemBase编号: 184513
• 分子式: C21H17NO4S
• 平均质量: 379.42898
• 单一同位素质量: 379.08782903
• SMILES: N12[C@@H]([C@@H]3[C@H]([C@H]1C=Cc1c2cccc1)C(=O)[C@@H]1O[C@H]3CO1)C(=O)c1sccc1
• Canonical SMILES: O=C([C@@H]1[C@H]2[C@@H]3CO[C@@H](O3)C(=O)[C@H]2[C@@H]2N1c1ccccc1C=C2)c1cccs1
• InChI: InChI=1S/C21H17NO4S/c23-19(15-6-3-9-27-15)18-17-14-10-25-21(26-14)20(24)16(17)13-8-7-11-4-1-2-5-12(11)22(13)18/h1-9,13-14,16-18,21H,10H2/t13-,14+,16+,17+,18+,21+/m1/s1
• InChIKey: SFVFYCKFLFRFTK-ZAJBCWFXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,13R,14R,16S)-3-(thiophene-2-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one
• IUPAC传统名: (1R,2S,3S,13R,14R,16S)-3-(thiophene-2-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one

登记号

• PubChem SID: 164240423
• PubChem CID: 11870659

理论计算性质

• Acid pKa: 12.527338
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.53027
• LogD (pH = 7.4): 3.5302668
• Log P: 3.53027
• 摩尔折射率: 100.8893 cm^3
• 极化性: 38.448452 Å^3
• 极化表面积: 55.84 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: Rare Derivatives of Natural Compounds