(1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 356217
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-4-26-16(3)19(15(2)23-26)14-24-11-17-8-9-18(24)13-25(12-17)21(27)20-7-5-6-10-22-20/h5-7,10,17-18H,4,8-9,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: INVQWUVMKNACNE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-pyridinylcarbonyl)-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): -0.6142166
• LogD (pH = 7.4): 1.12449
• Log P: 1.6966945
• 摩尔折射率: 118.2782 cm^3
• 极化性: 40.59498 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: 1.15
• LOG S: -2.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4