(1R,5R)-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 756084
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(19-11-23-26-10-4-2-6-20(19)26)25-13-16-7-8-18(15-25)24(12-16)14-17-5-1-3-9-22-17/h1-6,9-11,16,18H,7-8,12-15H2/t16-,18-/m1/s1
• InChIKey: VALFOIOPHACXEC-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 极化性: 40.285736 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3067208
• LogD (pH = 7.4): 1.6637444
• Log P: 1.8066537
• 摩尔折射率: 114.6547 cm^3

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.04