N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 601419
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(19-8-4-3-7-18(19)22-24-11-12-25-22)27-21-10-9-20(21)26-17-13-15-5-1-2-6-16(15)14-17/h1-8,11-12,17,20-21,26H,9-10,13-14H2,(H,24,25)(H,27,28)/t20-,21+/m1/s1
• InChIKey: YCDZATHMQBMXIE-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355958
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.48230192
• LogD (pH = 7.4): 1.2876948
• Log P: 3.2275805
• 摩尔折射率: 120.0427 cm^3
• 极化性: 42.65882 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5