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

• ChemBase编号: 825913
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H29N5/c1-16(2)21-23-9-19(10-24-21)14-26-13-18-5-6-20(26)15-25(12-18)11-17-4-3-7-22-8-17/h3-4,7-10,16,18,20H,5-6,11-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: AXBLLYALSFYQKJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-(pyridin-3-ylmethyl)-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): -0.46352363
• LogD (pH = 7.4): 1.5905418
• Log P: 2.5593588
• 摩尔折射率: 105.418 cm^3
• 极化性: 40.859882 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: 0.69
• LOG S: -0.04
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5