(1s,4s)-4-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 777217
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C20H27N5O2/c1-2-14-5-3-4-6-19(14)27-17-11-24(12-17)20(26)18-13-25(23-22-18)16-9-7-15(21)8-10-16/h3-6,13,15-17H,2,7-12,21H2,1H3/t15-,16+
• InChIKey: UTFXZAGOIFCHJW-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52787775
• LogD (pH = 7.4): -0.24112572
• Log P: 2.5000248
• 摩尔折射率: 114.055 cm^3
• 极化性: 39.553497 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.33
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5