(1R,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 652140
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3cn(nc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-2-24-13-16(9-21-24)12-22-10-15-3-4-18(22)14-23(11-15)19(25)17-5-7-20-8-6-17/h5-9,13,15,18H,2-4,10-12,14H2,1H3/t15-,18-/m1/s1
• InChIKey: BBGLSWWCZPRWKK-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-isonicotinoyl-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): -0.9825996
• LogD (pH = 7.4): 0.6434925
• Log P: 0.9799127
• 摩尔折射率: 108.909 cm^3
• 极化性: 37.06653 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4