4-[(10S,11R,15S,16R)-16-[(2,5-dimethoxyphenyl)carbamoyl]-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl acetate

• ChemBase编号: 196085
• 分子式: C31H27N3O7
• 平均质量: 553.56198
• 单一同位素质量: 553.18490022
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)c1ccc(OC(=O)C)cc1)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1[C@@H]2[C@H]([C@H]3N1c1ccccc1C=C3)C(=O)N(C2=O)c1ccc(cc1)OC(=O)C)OC
• InChI: InChI=1S/C31H27N3O7/c1-17(35)41-20-11-9-19(10-12-20)33-30(37)26-24-14-8-18-6-4-5-7-23(18)34(24)28(27(26)31(33)38)29(36)32-22-16-21(39-2)13-15-25(22)40-3/h4-16,24,26-28H,1-3H3,(H,32,36)/t24-,26-,27-,28+/m0/s1
• InChIKey: XDQUSFYHTMYCCS-KZZMTEEBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(10S,11R,15S,16R)-16-[(2,5-dimethoxyphenyl)carbamoyl]-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraen-13-yl]phenyl acetate
• IUPAC传统名: 4-[(10S,11R,15S,16R)-16-[(2,5-dimethoxyphenyl)carbamoyl]-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraen-13-yl]phenyl acetate

登记号

• PubChem SID: 164251995
• PubChem CID: 16398714

理论计算性质

• Acid pKa: 11.286022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3681064
• LogD (pH = 7.4): 3.3680518
• Log P: 3.368107
• 摩尔折射率: 150.3275 cm^3
• 极化性: 56.837627 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds