N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[2-(piperidin-1-yl)ethyl]amino}tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 183308
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c12c(cc(=O)c(cc2)NCCN2CCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCN2CCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H37N3O5/c1-18(32)30-22-10-8-19-16-25(34-2)27(35-3)28(36-4)26(19)20-9-11-23(24(33)17-21(20)22)29-12-15-31-13-6-5-7-14-31/h9,11,16-17,22H,5-8,10,12-15H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1
• InChIKey: NRJBIAWOSWKPNT-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[2-(piperidin-1-yl)ethyl]amino}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[2-(piperidin-1-yl)ethyl]amino}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164239218
• PubChem CID: 6351590

理论计算性质

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.13242225
• LogD (pH = 7.4): 1.5620217
• Log P: 2.0135713
• 摩尔折射率: 143.2176 cm^3
• 极化性: 53.980816 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.085616

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds