(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 483234
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)c3ncccc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H29N5/c1-2-9-23-21(6-1)22-24-10-19(11-25-22)13-26-12-18-7-8-20(16-26)27(15-18)14-17-4-3-5-17/h1-2,6,9-11,17-18,20H,3-5,7-8,12-16H2/t18-,20+/m0/s1
• InChIKey: JYMMXZRTFKHCIG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-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): -0.5982894
• LogD (pH = 7.4): 1.5582148
• Log P: 3.0520377
• 摩尔折射率: 118.5617 cm^3
• 极化性: 42.760708 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.57
• LOG S: -3.04
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5