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

• ChemBase编号: 725933
• 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)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C22H29N5/c1-17(2)8-10-27-15-18-6-7-20(27)16-26(13-18)14-19-11-24-22(25-12-19)21-5-3-4-9-23-21/h3-5,8-9,11-12,18,20H,6-7,10,13-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: WFHAOBYBRMOUIF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[2-(2-pyridinyl)-5-pyrimidinyl]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): -0.12412952
• LogD (pH = 7.4): 2.0546196
• Log P: 3.2237601
• 摩尔折射率: 121.1369 cm^3
• 极化性: 43.262886 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: 2.93
• LOG S: -3.35
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5