2-(benzyloxy)-N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]acetamide

• ChemBase编号: 767062
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N([C@@H]1[C@H](NC2CCCCCCC2)CC1)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCCCC1)COCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-21(16-25-15-17-9-5-4-6-10-17)23-20-14-13-19(20)22-18-11-7-2-1-3-8-12-18/h4-6,9-10,18-20,22H,1-3,7-8,11-16H2,(H,23,24)/t19-,20+/m1/s1
• InChIKey: HWONLWFWAYNTEU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]acetamide
• IUPAC传统名: 2-(benzyloxy)-N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]acetamide
• 别名: 2-(benzyloxy)-N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.668194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37319022
• LogD (pH = 7.4): 1.0623521
• Log P: 3.5930753
• 摩尔折射率: 100.2506 cm^3
• 极化性: 39.923183 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.99
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7