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

• ChemBase编号: 554719
• 分子式: C31H42N4O4
• 平均质量: 534.68958
• 单一同位素质量: 534.32060584
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCC2=CC[C@@H]3C([C@H]2C3)(C)C)OC)n(nc(c1)C)C
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1cc(nn1C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H42N4O4/c1-20-16-26(34(4)33-20)30(37)35(25-8-6-7-14-32-29(25)36)19-21-9-12-27(28(17-21)38-5)39-15-13-22-10-11-23-18-24(22)31(23,2)3/h9-10,12,16-17,23-25H,6-8,11,13-15,18-19H2,1-5H3,(H,32,36)/t23-,24-,25-/m0/s1
• InChIKey: GWQYRJGQEBCGIH-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]-1,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-1,3-dimethyl-N-[(3S)-2-oxo-3-azepanyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.653793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.444651
• LogD (pH = 7.4): 3.4447663
• Log P: 3.444768
• 摩尔折射率: 163.5227 cm^3
• 极化性: 58.22117 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.12
• LOG S: -6.49
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8