N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 841255
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c20-14-7-5-13(6-8-14)19(25)21-12-11-18(24)23-17-10-9-16(17)22-15-3-1-2-4-15/h5-8,15-17,22H,1-4,9-12H2,(H,21,25)(H,23,24)/t16-,17+/m1/s1
• InChIKey: LRJDHQBOCQEJGA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]amino}-3-oxopropyl)-4-fluorobenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.5082445
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3738271
• LogD (pH = 7.4): -0.57355314
• Log P: 1.8376237
• 摩尔折射率: 93.7714 cm^3
• 极化性: 36.217068 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 1.77
• LOG S: -3.25
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7