(1S,5R)-3-benzyl-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 485439
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O/c1-2-4-19(5-3-1)14-26-15-20-6-7-22(18-26)28(16-20)17-21-12-24-23(25-13-21)27-8-10-29-11-9-27/h1-5,12-13,20,22H,6-11,14-18H2/t20-,22+/m0/s1
• InChIKey: AMYRNFSROQLGMA-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3920312
• LogD (pH = 7.4): 1.6472855
• Log P: 2.7011404
• 摩尔折射率: 117.1982 cm^3
• 极化性: 44.77074 Å^3
• 极化表面积: 44.73 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: 1.88
• LOG S: -2.67
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5