(1R,9R)-N,N-dibenzyl-9-methyl-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxamide

• ChemBase编号: 192927
• 分子式: C30H30N2O3
• 平均质量: 466.5708
• 单一同位素质量: 466.22564283
• SMILES: C1(C(=O)N([C@@]2(Oc3c([C@@H]1C2)cccc3)C)CC=C)C(=O)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: C=CCN1C(=O)C(C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C30H30N2O3/c1-3-18-32-29(34)27(25-19-30(32,2)35-26-17-11-10-16-24(25)26)28(33)31(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h3-17,25,27H,1,18-21H2,2H3/t25?,27?,30-/m1/s1
• InChIKey: VAFWBYSCBKSCKY-AEXFLSAISA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-N,N-dibenzyl-9-methyl-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide
• IUPAC传统名: (1R,9R)-N,N-dibenzyl-9-methyl-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide

登记号

• PubChem SID: 164248837
• PubChem CID: 16397952

理论计算性质

• LogD (pH = 5.5): 5.080786
• LogD (pH = 7.4): 5.080781
• Log P: 5.080786
• 摩尔折射率: 137.0584 cm^3
• 极化性: 53.016544 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 12.324216
• 质子受体: 3
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds