N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase编号: 317432
• 分子式: C28H40N2O5
• 平均质量: 484.6276
• 单一同位素质量: 484.29372239
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)COC)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H40N2O5/c1-28(2)21-10-9-20(22(28)16-21)12-14-35-24-11-8-19(15-25(24)34-4)17-30(26(31)18-33-3)23-7-5-6-13-29-27(23)32/h8-9,11,15,21-23H,5-7,10,12-14,16-18H2,1-4H3,(H,29,32)/t21-,22-,23-/m0/s1
• InChIKey: TYAZDTHMHBJWPC-VABKMULXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-2-methoxy-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.810335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9372406
• LogD (pH = 7.4): 2.9372404
• Log P: 2.9372406
• 摩尔折射率: 135.9332 cm^3
• 极化性: 52.881435 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.57
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8