(1R,3S)-3-[1-(2,3-dihydro-1H-inden-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine

• ChemBase编号: 757449
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(nc(n1)COc1ccccc1)[C@@H]1C[C@H](N)CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)c1nc(nn1C1Cc2c(C1)cccc2)COc1ccccc1
• InChI: InChI=1S/C23H26N4O/c24-19-11-10-18(12-19)23-25-22(15-28-21-8-2-1-3-9-21)26-27(23)20-13-16-6-4-5-7-17(16)14-20/h1-9,18-20H,10-15,24H2/t18-,19+/m0/s1
• InChIKey: UTHDVXWYXQDFFR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[1-(2,3-dihydro-1H-inden-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[2-(2,3-dihydro-1H-inden-2-yl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[1-(2,3-dihydro-1H-inden-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8780001
• LogD (pH = 7.4): 1.3625147
• Log P: 4.079315
• 摩尔折射率: 121.4383 cm^3
• 极化性: 42.44856 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.81
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5