N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 819905
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: C1(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H19FN2O/c20-14-7-5-13(6-8-14)19(9-10-19)18(23)22-16-11-12-3-1-2-4-15(12)17(16)21/h1-8,16-17H,9-11,21H2,(H,22,23)/t16-,17-/m0/s1
• InChIKey: RVTDZOWLSQQSBW-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.698942
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.075818494
• LogD (pH = 7.4): 1.5582885
• Log P: 2.892616
• 摩尔折射率: 86.7866 cm^3
• 极化性: 33.72995 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.06
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3