(1S,5R)-3-(oxan-4-yl)-6-[3-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 861264
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H28N4O2/c27-22(18-3-1-4-20(13-18)26-10-2-9-23-26)25-15-17-5-6-21(25)16-24(14-17)19-7-11-28-12-8-19/h1-4,9-10,13,17,19,21H,5-8,11-12,14-16H2/t17-,21+/m0/s1
• InChIKey: KPHNHMIHYZLEHP-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[3-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[3-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(1H-pyrazol-1-yl)benzoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5402104
• LogD (pH = 7.4): -0.031437714
• Log P: 1.7354486
• 摩尔折射率: 109.6385 cm^3
• 极化性: 42.368057 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3