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

• ChemBase编号: 548233
• 分子式: C30H42N2O4
• 平均质量: 494.66548
• 单一同位素质量: 494.31445783
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCC=C)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: C=CCCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C30H42N2O4/c1-5-6-10-28(33)32(25-9-7-8-16-31-29(25)34)20-21-11-14-26(27(18-21)35-4)36-17-15-22-12-13-23-19-24(22)30(23,2)3/h5,11-12,14,18,23-25H,1,6-10,13,15-17,19-20H2,2-4H3,(H,31,34)/t23-,24-,25-/m0/s1
• InChIKey: YRFMJOBGFKFURF-SDHOMARFSA-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]-N-[(3S)-2-oxoazepan-3-yl]pent-4-enamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pent-4-enamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 13.971485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.397047
• LogD (pH = 7.4): 4.397047
• Log P: 4.3970475
• 摩尔折射率: 143.3528 cm^3
• 极化性: 55.623833 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.81
• LOG S: -5.19
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10