(1R,9R)-N-[(2S)-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 198211
• 分子式: C28H37N5O6S
• 平均质量: 571.68828
• 单一同位素质量: 571.24645493
• SMILES: S(=O)(=O)(N1CCN(C(=O)[C@@H](NC(=O)N2C[C@@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)C(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H37N5O6S/c1-19(2)26(29-28(36)31-16-20-15-21(18-31)24-5-4-6-25(34)33(24)17-20)27(35)30-11-13-32(14-12-30)40(37,38)23-9-7-22(39-3)8-10-23/h4-10,19-21,26H,11-18H2,1-3H3,(H,29,36)/t20-,21-,26+/m1/s1
• InChIKey: RQRGENXAQWWVTN-YPCDYVTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-N-[(2S)-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1R,9R)-N-[(2S)-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164254121
• PubChem CID: 16399130

理论计算性质

• Acid pKa: 14.325089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32077846
• LogD (pH = 7.4): 0.320779
• Log P: 0.32077906
• 摩尔折射率: 151.7918 cm^3
• 极化性: 58.240448 Å^3
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-AA isomer
• 分类: Derivatives & analogs of Natural Compounds