(1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 830399
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H25N5O/c26-20(19-8-18(22-23-19)16-4-5-16)25-12-15-3-6-17(25)13-24(11-15)10-14-2-1-7-21-9-14/h1-2,7-9,15-17H,3-6,10-13H2,(H,22,23)/t15-,17+/m0/s1
• InChIKey: DNIGKKBRXSORPW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.689076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0254046
• LogD (pH = 7.4): 0.7200886
• Log P: 1.2186661
• 摩尔折射率: 100.8126 cm^3
• 极化性: 38.187542 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.09
• LOG S: -1.85
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4