2-chloro-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-6-fluoro-3-methylbenzamide

• ChemBase编号: 635242
• 分子式: C19H26ClFN2O
• 平均质量: 352.8739432
• 单一同位素质量: 352.17176936
• SMILES: C(=O)(c1c(c(ccc1F)C)Cl)N[C@@H]1[C@H](NC2CCCCCC2)CC1
• Canonical SMILES: O=C(c1c(F)ccc(c1Cl)C)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C19H26ClFN2O/c1-12-8-9-14(21)17(18(12)20)19(24)23-16-11-10-15(16)22-13-6-4-2-3-5-7-13/h8-9,13,15-16,22H,2-7,10-11H2,1H3,(H,23,24)/t15-,16+/m1/s1
• InChIKey: WOACBCBAGUNDQQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-6-fluoro-3-methylbenzamide
• IUPAC传统名: 2-chloro-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-6-fluoro-3-methylbenzamide
• 别名: 2-chloro-N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-6-fluoro-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.281312
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4926437
• LogD (pH = 7.4): 2.1822772
• Log P: 4.7124977
• 摩尔折射率: 95.3165 cm^3
• 极化性: 36.812054 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4