(1R,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 744045
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H27N5O/c28-22(19-10-24-21(25-11-19)18-6-8-23-9-7-18)27-14-17-4-5-20(15-27)26(13-17)12-16-2-1-3-16/h6-11,16-17,20H,1-5,12-15H2/t17-,20-/m1/s1
• InChIKey: RIAIDWMTYISWNE-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3161621
• LogD (pH = 7.4): 0.32021978
• Log P: 1.9817901
• 摩尔折射率: 119.2628 cm^3
• 极化性: 42.195946 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.18
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4