N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide

• ChemBase编号: 442519
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: N([C@@H]1[C@H](NC2CCCCC2)CC1)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O/c20-15-8-6-13(12-16(15)21)7-11-19(24)23-18-10-9-17(18)22-14-4-2-1-3-5-14/h6,8,12,14,17-18,22H,1-5,7,9-11H2,(H,23,24)/t17-,18+/m1/s1
• InChIKey: OSADFNSQRKSXTO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.448642
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.50212485
• LogD (pH = 7.4): 1.2492855
• Log P: 3.7178988
• 摩尔折射率: 89.7383 cm^3
• 极化性: 34.87695 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.04
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6