2-{6-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 379402
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(c2cc(ncn2)CCN)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: NCCc1ncnc(c1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C16H26N4/c1-15(2)7-13-8-16(3,9-15)10-20(13)14-6-12(4-5-17)18-11-19-14/h6,11,13H,4-5,7-10,17H2,1-3H3/t13-,16-/m1/s1
• InChIKey: KPCUXXOQJZYHIP-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{6-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6056783
• LogD (pH = 7.4): 0.3002318
• Log P: 2.4076989
• 摩尔折射率: 82.69 cm^3
• 极化性: 31.765673 Å^3
• 极化表面积: 55.04 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.71
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3