5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 665640
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c19-17-4-2-14(9-20-17)18(23)22-11-13-1-3-16(22)12-21(10-13)15-5-7-24-8-6-15/h2,4,9,13,15-16H,1,3,5-8,10-12H2,(H2,19,20)/t13-,16+/m0/s1
• InChIKey: GEBNFLXCAFGRTH-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.166734
• LogD (pH = 7.4): -1.5053397
• Log P: 0.19748922
• 摩尔折射率: 94.1338 cm^3
• 极化性: 35.54377 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.52
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 2