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

• ChemBase编号: 651201
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(Cc2cnc(nc2)c2ccc(cc2)OC)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N4O/c1-24-18-6-3-16(4-7-18)19-21-9-15(10-22-19)13-23-12-14-2-5-17(23)11-20-8-14/h3-4,6-7,9-10,14,17,20H,2,5,8,11-13H2,1H3/t14-,17+/m1/s1
• InChIKey: CQEWHKVXZCFRPB-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-{[2-(4-methoxyphenyl)pyrimidin-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: 1
• LogD (pH = 5.5): -2.4733639
• LogD (pH = 7.4): -0.6623178
• Log P: 2.1209533
• 摩尔折射率: 105.7161 cm^3
• 极化性: 37.67226 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.37
• LOG S: -2.58
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4