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]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 512671
• 分子式: C28H36N4O4S
• 平均质量: 524.67484
• 单一同位素质量: 524.24572665
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1nsnc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H36N4O4S/c1-28(2)20-9-8-19(21(28)15-20)11-13-36-24-10-7-18(14-25(24)35-3)17-32(27(34)22-16-30-37-31-22)23-6-4-5-12-29-26(23)33/h7-8,10,14,16,20-21,23H,4-6,9,11-13,15,17H2,1-3H3,(H,29,33)/t20-,21-,23-/m0/s1
• InChIKey: BBEYNFMQRWAKOQ-FUDKSRODSA-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]-1,2,5-thiadiazole-3-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]-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide
• 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]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.956838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7338386
• LogD (pH = 7.4): 3.7338374
• Log P: 3.7338386
• 摩尔折射率: 144.5545 cm^3
• 极化性: 54.87045 Å^3
• 极化表面积: 93.65 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: 5.4
• LOG S: -5.24
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8