N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 601853
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(18-9-5-6-10-21(18)25-13-15-27-16-14-25)24-20-12-11-19(20)23-17-7-3-1-2-4-8-17/h5-6,9-10,17,19-20,23H,1-4,7-8,11-16H2,(H,24,26)/t19-,20+/m1/s1
• InChIKey: LDSCOIPTKJJGFU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(morpholin-4-yl)benzamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-2-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.381471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12200738
• LogD (pH = 7.4): 0.81147003
• Log P: 3.341873
• 摩尔折射率: 108.7572 cm^3
• 极化性: 41.955322 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5