N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase编号: 365855
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCCCCC2)CC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N[C@H]1CC[C@H]1NC1CCCCCC1)OC
• InChI: InChI=1S/C21H32N2O3/c1-25-17-9-12-20(26-2)15(13-17)14-21(24)23-19-11-10-18(19)22-16-7-5-3-4-6-8-16/h9,12-13,16,18-19,22H,3-8,10-11,14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: BGLDBZNSUAOJGN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.507932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10273589
• LogD (pH = 7.4): 0.58637846
• Log P: 3.1171525
• 摩尔折射率: 102.2319 cm^3
• 极化性: 40.57669 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7