N-[(1S,2R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.02,7.011,15]heptadec-4-en-5-yl]benzamide

• ChemBase编号: 304199
• 分子式: C30H42N2O2
• 平均质量: 462.66668
• 单一同位素质量: 462.32462859
• SMILES: C1=C(C(=O)[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](N(C)C)C)C)C)NC(=O)c1ccccc1
• Canonical SMILES: CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)NC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1
• InChIKey: ZMAOKPMWBVUQPK-IWDJEAQTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-5-yl]benzamide
• IUPAC传统名: N-[(1S,2R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-5-yl]benzamide
• 别名: Axillaridine A

登记号

• CAS号: 128255-16-3

理论计算性质

• Acid pKa: 13.357825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0627735
• LogD (pH = 7.4): 3.2848198
• Log P: 5.4666576
• 摩尔折射率: 139.4919 cm^3
• 极化性: 53.975353 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder