(3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 757120
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(n2nnc(c2)CN2C[C@@H](CC2)N)CC1
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H27N7O/c1-14-2-3-19-18(10-14)22-20(28-19)26-8-5-17(6-9-26)27-13-16(23-24-27)12-25-7-4-15(21)11-25/h2-3,10,13,15,17H,4-9,11-12,21H2,1H3/t15-/m1/s1
• InChIKey: YAIGHHXFMCNHJN-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: (3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• 别名: (3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4052364
• LogD (pH = 7.4): -0.48139492
• Log P: 1.6565341
• 摩尔折射率: 118.9845 cm^3
• 极化性: 42.17295 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.05
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 4